ChemSpider 2D Image | {2-[(Benzylamino)methyl]phenyl}methanol | C15H17NO

{2-[(Benzylamino)methyl]phenyl}methanol

  • Molecular FormulaC15H17NO
  • Average mass227.302 Da
  • Monoisotopic mass227.131012 Da
  • ChemSpider ID570484

More details:

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

[2-(Benzylamino-methyl)-phenyl]-methanol
{2-[(Benzylamino)methyl]phenyl}methanol [ACD/IUPAC Name]
{2-[(Benzylamino)methyl]phenyl}methanol [German] [ACD/IUPAC Name]
{2-[(Benzylamino)méthyl]phényl}méthanol [French] [ACD/IUPAC Name]
2-[[(Phenylmethyl)amino]methyl]benzenemethanol
356538-98-2 [RN]
Benzenemethanol, 2-[[(phenylmethyl)amino]methyl]- [ACD/Index Name]
(2-((Benzylamino)methyl)phenyl)methanol
[2-(Benzylaminomethyl)phenyl]methanol
[2-(Benzylamino-methyl)-phenyl]methanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3103/0131374 [DBID]
BAS 02984872 [DBID]
EU-0043780 [DBID]
MFCD03109889 [DBID]
TimTec1_002690 [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: 374.8±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.6±3.0 kJ/mol
    Flash Point: 127.8±14.4 °C
    Index of Refraction: 1.600
    Molar Refractivity: 70.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): -0.31
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.25
    ACD/BCF (pH 7.4): 2.67
    ACD/KOC (pH 7.4): 31.15
    Polar Surface Area: 32 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 205.6±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-007  (Modified Grain method)
    Subcooled liquid VP: 1.33E-006 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):  3310
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2954.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.265E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -9.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0800
   Biowin2 (Non-Linear Model)     :   0.9783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9033  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6974  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1372
   Biowin6 (MITI Non-Linear Model):   0.0685
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4834
 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):  0.000177 Pa (1.33E-006 mm Hg)
  Log Koa (Koawin est  ): 12.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  0.294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.379 
       Mackay model           :  0.575 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.5293 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.358 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.477 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2095
      Log Koc:  3.321 

 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 = 0.441 (BCF = 2.758)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.02E+008  hours   (8.416E+006 days)
    Half-Life from Model Lake : 2.204E+009  hours   (9.182E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       0.000136        2.71         1000       
   Water     19.8            360          1000       
   Soil      80.1            720          1000       
   Sediment  0.106           3.24e+003    0          
     Persistence Time: 741 hr

    Click to predict properties on the Chemicalize site


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