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ChemSpider 2D Image | EL5785000 | C11H16O

EL5785000

  • Molecular FormulaC11H16O
  • Average mass164.244 Da
  • Monoisotopic mass164.120117 Da
  • ChemSpider ID7350

More details:






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

Benzyl-tert-butanol
103-05-9 [RN]
203-074-4 [EINECS]
2-Methyl-4-phenyl-2-butanol [ACD/IUPAC Name]
2-Methyl-4-phenyl-2-butanol [German] [ACD/IUPAC Name]
2-Méthyl-4-phényl-2-butanol [French] [ACD/IUPAC Name]
2-methyl-4-phenylbutan-2-ol
Benzenepropanol, α,α-dimethyl-
Benzenepropanol, α,α-dimethyl- [ACD/Index Name]
EL5785000
More...

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

9Y5UX90TZ4 [DBID]
AI3-24192 [DBID]
B18006_ALDRICH [DBID]
BRN 2076770 [DBID]
FEMA No. 3629 [DBID]
NSC 62145 [DBID]
NSC62145 [DBID]
UNII:9Y5UX90TZ4 [DBID]
UNII-9Y5UX90TZ4 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1283 (estimated with error: 41) NIST Spectra mainlib_232489, replib_69598, replib_285196, replib_161667
      1270.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 103059; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1282 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 103059; Active phase: OV-101; Data type: Normal alkane RI; Authors: Egolf, L.M.; Jurs, P.C., Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds, Anal. Chem., 65, 1993, 3119-3126.) NIST Spectra nist ri
      1916 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 80 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 170 C; CAS no: 103059; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Egolf, L.M.; Jurs, P.C., Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds, Anal. Chem., 65, 1993, 3119-3126.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 213.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 106.7±14.5 °C
Index of Refraction: 1.517
Molar Refractivity: 51.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.26
ACD/KOC (pH 5.5): 700.30
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.26
ACD/KOC (pH 7.4): 700.30
Polar Surface Area: 20 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 169.3±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00398  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  24.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  667.7
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  859.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.75E-007  atm-m3/mole
   Group Method:   3.08E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.288E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -4.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6682
   Biowin2 (Non-Linear Model)     :   0.7907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5712  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3937  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3267
   Biowin6 (MITI Non-Linear Model):   0.2947
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0121
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.512 Pa (0.00384 mm Hg)
  Log Koa (Koawin est  ): 7.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.86E-006 
       Octanol/air (Koa) model:  7.57E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000212 
       Mackay model           :  0.000469 
       Octanol/air (Koa) model:  0.000605 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.5330 E-12 cm3/molecule-sec
      Half-Life =     0.927 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.129 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00034 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  117.6
      Log Koc:  2.070 

 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 = 1.555 (BCF = 35.91)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2438  hours   (101.6 days)
    Half-Life from Model Lake :  2.67E+004  hours   (1112 days)

 Removal In Wastewater Treatment:
    Total removal:               5.15  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.592           22.3         1000       
   Water     18.2            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.356           8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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