ChemSpider 2D Image | o-anisylamine | C8H11NO

o-anisylamine

  • Molecular FormulaC8H11NO
  • Average mass137.179 Da
  • Monoisotopic mass137.084061 Da
  • ChemSpider ID73347

More details:






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

1-(2-Methoxyphenyl)methanamin [German] [ACD/IUPAC Name]
1-(2-Methoxyphenyl)methanamine [ACD/IUPAC Name]
1-(2-Méthoxyphényl)méthanamine [French] [ACD/IUPAC Name]
229-941-7 [EINECS]
2-Methoxybenzylamine
6850-57-3 [RN]
Benzenemethanamine, 2-methoxy- [ACD/Index Name]
o-anisylamine
o-Methoxybenzylamine
(2-methoxybenzyl)amine
More...

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

MFCD00008110 [DBID]
159883_ALDRICH [DBID]
64855_FLUKA [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 229.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.6±3.0 kJ/mol
Flash Point: 100.0±0.0 °C
Index of Refraction: 1.533
Molar Refractivity: 41.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.00
ACD/LogD (pH 5.5): -1.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.54
Polar Surface Area: 35 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 133.4±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0643  (Modified Grain method)
    BP  (exp database):  229 deg C
    Subcooled liquid VP: 0.0776 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):  9.127e+004
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18554 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.272E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -5.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9680
   Biowin2 (Non-Linear Model)     :   0.9881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8623  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7702  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5101
   Biowin6 (MITI Non-Linear Model):   0.4947
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7228
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  10.3 Pa (0.0776 mm Hg)
  Log Koa (Koawin est  ): 6.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9E-007 
       Octanol/air (Koa) model:  2.34E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.05E-005 
       Mackay model           :  2.32E-005 
       Octanol/air (Koa) model:  0.000188 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.7145 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.263 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.68E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  282.7
      Log Koc:  2.451 

 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 = 0.186 (BCF = 1.533)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.894E+004  hours   (789.3 days)
    Half-Life from Model Lake : 2.068E+005  hours   (8615 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.335           4.53         1000       
   Water     38.5            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0798          3.24e+003    0          
     Persistence Time: 442 hr




                    

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