ChemSpider 2D Image | 3,3-DIMETHYL-1-PENTANOL | C7H16O

3,3-DIMETHYL-1-PENTANOL

  • Molecular FormulaC7H16O
  • Average mass116.201 Da
  • Monoisotopic mass116.120117 Da
  • ChemSpider ID3429577

More details:






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

19264-94-9 [RN]
1-Pentanol, 3,3-dimethyl- [ACD/Index Name]
3,3-Dimethyl-1-pentanol [German] [ACD/IUPAC Name]
3,3-DIMETHYL-1-PENTANOL [ACD/IUPAC Name]
3,3-Diméthyl-1-pentanol [French] [ACD/IUPAC Name]
3,3-Dimethylpentan-1-ol
2,7-Dihydroxy-9,9-dimethyl-9H-Fluorene
9,9-Dimethyl-9H-fluorene-2,7-diol [ACD/IUPAC Name]
http:////www.amadischem.com/proen/502468/
MFCD02258590

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

Density: 0.8±0.1 g/cm3
Boiling Point: 146.6±8.0 °C at 760 mmHg
Vapour Pressure: 1.8±0.6 mmHg at 25°C
Enthalpy of Vaporization: 44.7±6.0 kJ/mol
Flash Point: 49.4±8.6 °C
Index of Refraction: 1.422
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.89
ACD/KOC (pH 5.5): 252.02
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.89
ACD/KOC (pH 7.4): 252.02
Polar Surface Area: 20 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 26.9±3.0 dyne/cm
Molar Volume: 141.6±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  159.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.808  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4403
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5800.4 mg/L

 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:   3.30E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.806E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -3.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.219
      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)    :   0.7447
   Biowin6 (MITI Non-Linear Model):   0.8722
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4739
 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):  96.1 Pa (0.721 mm Hg)
  Log Koa (Koawin est  ): 5.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.12E-008 
       Octanol/air (Koa) model:  4.06E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.13E-006 
       Mackay model           :  2.5E-006 
       Octanol/air (Koa) model:  3.25E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2246 E-12 cm3/molecule-sec
      Half-Life =     1.480 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.766 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.81E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.71
      Log Koc:  1.030 

 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 = 0.996 (BCF = 9.919)
       log Kow used: 2.20 (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:               3.72  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.36  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       3.03            35.5         1000       
   Water     28.7            360          1000       
   Soil      68.1            720          1000       
   Sediment  0.129           3.24e+003    0          
     Persistence Time: 418 hr




                    

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