ChemSpider 2D Image | 2,2-Dimethyl-3-pentanol | C7H16O

2,2-Dimethyl-3-pentanol

  • Molecular FormulaC7H16O
  • Average mass116.201 Da
  • Monoisotopic mass116.120117 Da
  • ChemSpider ID18717

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-ETHYL-2,2-DIMETHYLPROPANOL, (R)-
1-ETHYL-2,2-DIMETHYLPROPANOL, (S)-
2,2-Dimethyl-3-pentanol [ACD/IUPAC Name]
2,2-Dimethyl-3-pentanol [German] [ACD/IUPAC Name]
2,2-Diméthyl-3-pentanol [French] [ACD/IUPAC Name]
2,2-dimethylpentan-3-ol
223-592-4 [EINECS]
3970-62-5 [RN]
3-Pentanol, 2,2-dimethyl- [ACD/Index Name]
"2,2-DIMETHYL-3-PENTANOL"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LR5O1LPM79 [DBID]
MFCD00004566 [DBID]
UNII:LR5O1LPM79 [DBID]
CYT25I2R8T [DBID]
D173622_ALDRICH [DBID]
K22324G11F [DBID]
NCGC00090937-01 [DBID]
NSC 42943 [DBID]
NSC42943 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10 Alfa Aesar L11545
      3 Alfa Aesar L11545
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar L11545
      H226 Alfa Aesar L11545
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar L11545
      Warning Alfa Aesar L11545
  • Gas Chromatography
    • Retention Index (Kovats):

      795 (estimated with error: 41) NIST Spectra mainlib_31029, replib_236336, replib_363988
      814 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 100 C; CAS no: 3970625; Active phase: SE-30; Carrier gas: Ar; Substrate: Chromosorb W AW DMCS HP (80-100 mesh); Data type: Kovats RI; Authors: Pias, J.B.; Gasco, L., GC Retention Data of Alcohols and Benzoyl Derivatives of Alcohols, J. Chromatogr. - Chrom. Data, , 1975, d14-d16.) NIST Spectra nist ri
      815 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 120 C; CAS no: 3970625; Active phase: SE-30; Carrier gas: Ar; Substrate: Chromosorb W AW DMCS HP (80-100 mesh); Data type: Kovats RI; Authors: Pias, J.B.; Gasco, L., GC Retention Data of Alcohols and Benzoyl Derivatives of Alcohols, J. Chromatogr. - Chrom. Data, , 1975, d14-d16.) NIST Spectra nist ri
      817 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 140 C; CAS no: 3970625; Active phase: SE-30; Carrier gas: Ar; Substrate: Chromosorb W AW DMCS HP (80-100 mesh); Data type: Kovats RI; Authors: Pias, J.B.; Gasco, L., GC Retention Data of Alcohols and Benzoyl Derivatives of Alcohols, J. Chromatogr. - Chrom. Data, , 1975, d14-d16.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      814 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 3970625; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Chen, Y.; Feng, C., QSPR study on gas chromatography retention index of some organic pollutants, Comput. Appl. Chem. (China), 24(10), 2007, 1404-1408., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 3970625; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Fu, S.-P.; Wang, Y.-Q., Estimation and prediction of gas chromatographic retention indices of alcohols by molecular electronegativity-distance vector, J. Chongqing Univ., 27(6), 2004, 106-109., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 3970625; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Kou, J.; Zhang, S.; Hu, Y.; Qiao, H.; Li, J., Stidy on the relationships between structures and gas chromatographic retention indices of alcohols, Comput. Appl. Chem. (Chinese), 23(7), 2006, 651-654.) NIST Spectra nist ri
      806 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 3970625; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2(1), 2003, 33-49.) NIST Spectra nist ri
      808.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 260 C; CAS no: 3970625; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 138.3±8.0 °C at 760 mmHg
Vapour Pressure: 2.8±0.5 mmHg at 25°C
Enthalpy of Vaporization: 43.8±6.0 kJ/mol
Flash Point: 38.3±0.0 °C
Index of Refraction: 1.420
Molar Refractivity: 35.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.02
ACD/KOC (pH 5.5): 275.79
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.02
ACD/KOC (pH 7.4): 275.79
Polar Surface Area: 20 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 25.7±3.0 dyne/cm
Molar Volume: 142.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  138.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -44.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -5 deg C
    BP  (exp database):  135 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5087
       log Kow used: 2.13 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8200 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9720.9 mg/L
    Wat Sol (Exper. database match) =  8200.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-005  atm-m3/mole
   Group Method:   5.48E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.318E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -3.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6670
   Biowin2 (Non-Linear Model)     :   0.6799
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8902  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6561  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5956
   Biowin6 (MITI Non-Linear Model):   0.7274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1765
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  375 Pa (2.81 mm Hg)
  Log Koa (Koawin est  ): 5.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01E-009 
       Octanol/air (Koa) model:  3.46E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.89E-007 
       Mackay model           :  6.41E-007 
       Octanol/air (Koa) model:  2.77E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2305 E-12 cm3/molecule-sec
      Half-Life =     0.875 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.494 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.65E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.023
      Log Koc:  0.955 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.940 (BCF = 8.707)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      28.07  hours   (1.17 days)
    Half-Life from Model Lake :      396.6  hours   (16.53 days)

 Removal In Wastewater Treatment:
    Total removal:               3.63  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  percent
    Total to Air:                1.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.16            21           1000       
   Water     29.7            360          1000       
   Soil      68.1            720          1000       
   Sediment  0.122           3.24e+003    0          
     Persistence Time: 408 hr




                    

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