ChemSpider 2D Image | 4-Methylbenzhydrol | C14H14O

4-Methylbenzhydrol

  • Molecular FormulaC14H14O
  • Average mass198.260 Da
  • Monoisotopic mass198.104462 Da
  • ChemSpider ID86074

More details:

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

(4-Methylphenyl)(phenyl)methanol [ACD/IUPAC Name]
(4-Methylphenyl)(phenyl)methanol [German] [ACD/IUPAC Name]
(4-Méthylphényl)(phényl)méthanol [French] [ACD/IUPAC Name]
1517-63-1 [RN]
4-Methylbenzhydrol
Benzenemethanol, 4-methyl-α-phenyl-
Benzenemethanol, 4-methyl-α-phenyl- [ACD/Index Name]
Benzhydrol, 4-methyl-
Phenyl-p-tolyl-methanol
p-Methylbenzhydrol
More...

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

189952_ALDRICH [DBID]
564206_ALDRICH [DBID]
572624_ALDRICH [DBID]
CCRIS 4693 [DBID]
MFCD00004492 [DBID]
NSC 5324 [DBID]
NSC5324 [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: 334.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 145.4±15.1 °C
Index of Refraction: 1.591
Molar Refractivity: 61.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 134.22
ACD/KOC (pH 5.5): 1160.63
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 134.22
ACD/KOC (pH 7.4): 1160.63
Polar Surface Area: 20 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 183.4±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) =  3.26
    Log Kow (Exper. database match) =  3.13
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-005  (Modified Grain method)
    MP  (exp database):  50-54 deg C
    Subcooled liquid VP: 2.62E-005 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):  306.8
       log Kow used: 3.13 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.310E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (exp database)
  Log Kaw used:  -6.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9946
   Biowin2 (Non-Linear Model)     :   0.9756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8682  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6275  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3891
   Biowin6 (MITI Non-Linear Model):   0.3675
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0105
 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):  0.00349 Pa (2.62E-005 mm Hg)
  Log Koa (Koawin est  ): 9.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000859 
       Octanol/air (Koa) model:  0.000418 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0301 
       Mackay model           :  0.0643 
       Octanol/air (Koa) model:  0.0323 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8174 E-12 cm3/molecule-sec
      Half-Life =     0.600 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.204 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0472 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  933.7
      Log Koc:  2.970 

 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 = 1.060 (BCF = 11.48)
       log Kow used: 3.13 (expkow database)

 Volatilization from Water:
    Henry LC:  1.94E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.25E+004  hours   (1771 days)
    Half-Life from Model Lake : 4.637E+005  hours   (1.932E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.264           14.4         1000       
   Water     18.4            360          1000       
   Soil      80.9            720          1000       
   Sediment  0.394           3.24e+003    0          
     Persistence Time: 679 hr

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