ChemSpider 2D Image | (2-Aminophenyl)[bis(2-methylphenyl)]methanol | C21H21NO

(2-Aminophenyl)[bis(2-methylphenyl)]methanol

  • Molecular FormulaC21H21NO
  • Average mass303.397 Da
  • Monoisotopic mass303.162323 Da
  • ChemSpider ID4102768

More details:

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

(2-Aminophenyl)[bis(2-methylphenyl)]methanol [ACD/IUPAC Name]
(2-Aminophenyl)[bis(2-methylphenyl)]methanol [German] [ACD/IUPAC Name]
(2-Aminophényl)[bis(2-méthylphényl)]méthanol [French] [ACD/IUPAC Name]
Benzenemethanol, α-(2-aminophenyl)-2-methyl-α-(2-methylphenyl)- [ACD/Index Name]
(2-aminophenyl)bis(2-methylphenyl)methan-1-ol
(2-aminophenyl)-bis(2-methylphenyl)methanol
(2-AMINOPHENYL)BIS(2-METHYLPHENYL)METHANOL
(2-Aminophenyl)di-o-tolylmethanol
(2-Amino-phenyl)-di-o-tolyl-methanol
94964-71-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3669/0155551 [DBID]
ZINC04629083 [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: 491.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 250.9±27.3 °C
    Index of Refraction: 1.635
    Molar Refractivity: 95.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 674.18
    ACD/KOC (pH 5.5): 3660.29
    ACD/LogD (pH 7.4): 4.04
    ACD/BCF (pH 7.4): 690.12
    ACD/KOC (pH 7.4): 3746.85
    Polar Surface Area: 46 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 265.1±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.31E-011  (Modified Grain method)
    Subcooled liquid VP: 4.35E-009 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):  1.503
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1531 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.473E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -10.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2948
   Biowin2 (Non-Linear Model)     :   0.0224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0319  (months      )
   Biowin4 (Primary Survey Model) :   3.0111  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0990
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6647
 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):  5.8E-007 Pa (4.35E-009 mm Hg)
  Log Koa (Koawin est  ): 15.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17 
       Octanol/air (Koa) model:  357 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.7650 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.905 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.59E+004
      Log Koc:  4.201 

 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 = 2.809 (BCF = 644.7)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.672E+009  hours   (6.966E+007 days)
    Half-Life from Model Lake : 1.824E+010  hours   (7.599E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       0.000667        1.81         1000       
   Water     7.6             1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  8.62            1.3e+004     0          
     Persistence Time: 3.1e+003 hr

    Click to predict properties on the Chemicalize site


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