ChemSpider 2D Image | 2-Methyl-1,1,2-triphenyl-1-propanol | C22H22O

2-Methyl-1,1,2-triphenyl-1-propanol

  • Molecular FormulaC22H22O
  • Average mass302.409 Da
  • Monoisotopic mass302.167053 Da
  • ChemSpider ID247548

More details:

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

2-Methyl-1,1,2-triphenyl-1-propanol [ACD/IUPAC Name]
2-Methyl-1,1,2-triphenyl-1-propanol [German] [ACD/IUPAC Name]
2-Méthyl-1,1,2-triphényl-1-propanol [French] [ACD/IUPAC Name]
Benzeneethanol, β,β-dimethyl-α,α-diphenyl- [ACD/Index Name]
2-METHYL-1,1,2-TRIPHENYLPROPAN-1-OL
61082-65-3 [RN]
6154-38-7 [RN]

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

NSC133565 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 413.6±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 148.7±15.9 °C
Index of Refraction: 1.596
Molar Refractivity: 94.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.53
ACD/LogD (pH 5.5): 5.19
ACD/BCF (pH 5.5): 5187.81
ACD/KOC (pH 5.5): 15877.35
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 5187.80
ACD/KOC (pH 7.4): 15877.33
Polar Surface Area: 20 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 278.3±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-009  (Modified Grain method)
    Subcooled liquid VP: 8.04E-008 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):  0.4799
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18086 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.781E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -6.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6200
   Biowin2 (Non-Linear Model)     :   0.6604
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1727  (months      )
   Biowin4 (Primary Survey Model) :   3.1192  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0718
   Biowin6 (MITI Non-Linear Model):   0.0275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7684
 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):  1.07E-005 Pa (8.04E-008 mm Hg)
  Log Koa (Koawin est  ): 12.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.28 
       Octanol/air (Koa) model:  0.998 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.91 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3618 E-12 cm3/molecule-sec
      Half-Life =     0.800 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.724E+004
      Log Koc:  4.988 

 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 = 3.721 (BCF = 5266)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.076E+005  hours   (1.282E+004 days)
    Half-Life from Model Lake : 3.356E+006  hours   (1.398E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.06            19.2         1000       
   Water     3.41            1.44e+003    1000       
   Soil      51.5            2.88e+003    1000       
   Sediment  45              1.3e+004     0          
     Persistence Time: 4.25e+003 hr

Click to predict properties on the Chemicalize site


Advertisement