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ChemSpider 2D Image | 2,2-Dimethyl-3-phenyl-1-propanol | C11H16O

2,2-Dimethyl-3-phenyl-1-propanol

  • Molecular FormulaC11H16O
  • Average mass164.244 Da
  • Monoisotopic mass164.120117 Da
  • ChemSpider ID75226

More details:

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

13351-61-6 [RN]
1932110 [Beilstein]
2,2-Dimethyl-3-phenyl-1-propanol [ACD/IUPAC Name]
2,2-Dimethyl-3-phenyl-1-propanol [German] [ACD/IUPAC Name]
2,2-Diméthyl-3-phényl-1-propanol [French] [ACD/IUPAC Name]
2,2-dimethyl-3-phenyl-1-propanol|2,2-DIMETHYL-3-PHENYL-PROPAN-1-OL
2,2-Dimethyl-3-phenylpropan-1-ol [ACD/IUPAC Name]
2,2-Dimethyl-3-phenylpropanol
236-400-9 [EINECS]
Benzenepropanol, β,β-dimethyl- [ACD/Index Name]
More...

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

B5Q8EY2901 [DBID]
AI3-28141 [DBID]
UNII:B5Q8EY2901 [DBID]
UNII-B5Q8EY2901 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 257.2±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.3±3.0 kJ/mol
    Flash Point: 109.4±0.0 °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):  260.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00135  (Modified Grain method)
    MP  (exp database):  34.5 deg C
    Subcooled liquid VP: 0.00164 mm Hg (25 deg C, Mod-Grain method)

 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:   3.46E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.370E-007 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)         :   0.8269
   Biowin2 (Non-Linear Model)     :   0.9204
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7312  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5231  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4879
   Biowin6 (MITI Non-Linear Model):   0.5328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1207
 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):  0.219 Pa (0.00164 mm Hg)
  Log Koa (Koawin est  ): 7.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E-005 
       Octanol/air (Koa) model:  7.57E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000495 
       Mackay model           :  0.0011 
       Octanol/air (Koa) model:  0.000605 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4893 E-12 cm3/molecule-sec
      Half-Life =     1.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.236 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000796 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  126.6
      Log Koc:  2.103 

 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 = 0.905 (BCF = 8.039)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2170  hours   (90.42 days)
    Half-Life from Model Lake : 2.378E+004  hours   (990.8 days)

 Removal In Wastewater Treatment:
    Total removal:               5.16  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       0.643           24.5         1000       
   Water     18.3            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  0.357           8.1e+003     0          
     Persistence Time: 1.14e+003 hr

    Click to predict properties on the Chemicalize site


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