ChemSpider 2D Image | 2-Amino-4-benzylphenol | C13H13NO

2-Amino-4-benzylphenol

  • Molecular FormulaC13H13NO
  • Average mass199.248 Da
  • Monoisotopic mass199.099716 Da
  • ChemSpider ID232854

More details:

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

2-Amino-4-benzylphenol [ACD/IUPAC Name]
2-Amino-4-benzylphenol [German] [ACD/IUPAC Name]
2-Amino-4-benzylphénol [French] [ACD/IUPAC Name]
Phenol, 2-amino-4-(phenylmethyl)- [ACD/Index Name]
27618-10-6 [RN]
2-Amino-4-benzyl-phenol
MFCD12402415

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

Density: 1.2±0.1 g/cm3
Boiling Point: 362.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 172.7±24.6 °C
Index of Refraction: 1.648
Molar Refractivity: 61.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 37.77
ACD/KOC (pH 5.5): 439.89
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.87
ACD/KOC (pH 7.4): 545.96
Polar Surface Area: 46 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 169.5±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-006  (Modified Grain method)
    Subcooled liquid VP: 1.98E-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):  256.3
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.485 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-011  atm-m3/mole
   Group Method:   4.77E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.892E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -9.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7175
   Biowin2 (Non-Linear Model)     :   0.8259
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6274  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4279  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0359
   Biowin6 (MITI Non-Linear Model):   0.0420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0281
 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):  0.00264 Pa (1.98E-005 mm Hg)
  Log Koa (Koawin est  ): 11.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00114 
       Octanol/air (Koa) model:  0.142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0394 
       Mackay model           :  0.0833 
       Octanol/air (Koa) model:  0.919 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.0640 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.675 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0614 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5053
      Log Koc:  3.704 

 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 = 1.316 (BCF = 20.71)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.733E+008  hours   (7.219E+006 days)
    Half-Life from Model Lake :  1.89E+009  hours   (7.875E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       4.03e-005       1.35         1000       
   Water     15              900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.154           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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