ChemSpider 2D Image | 2-(3-Methoxy-4-biphenylyl)ethanamine | C15H17NO

2-(3-Methoxy-4-biphenylyl)ethanamine

  • Molecular FormulaC15H17NO
  • Average mass227.302 Da
  • Monoisotopic mass227.131012 Da
  • ChemSpider ID9965618

More details:






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

[1,1'-Biphenyl]-4-ethanamine, 3-methoxy- [ACD/Index Name]
2-(3-Methoxy-4-biphenylyl)ethanamin [German] [ACD/IUPAC Name]
2-(3-Methoxy-4-biphenylyl)ethanamine [ACD/IUPAC Name]
2-(3-Méthoxy-4-biphénylyl)éthanamine [French] [ACD/IUPAC Name]
2-(3-methoxybiphenyl-4-yl)ethanamine
2-(3-Methoxy-biphenyl-4-yl)-ethylamine
CHEMBL322262

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

Density: 1.1±0.1 g/cm3
Boiling Point: 359.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 170.4±17.8 °C
Index of Refraction: 1.570
Molar Refractivity: 70.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): -0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.87
Polar Surface Area: 35 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 215.2±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.36E-006  (Modified Grain method)
    Subcooled liquid VP: 6.71E-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):  613.5
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-009  atm-m3/mole
   Group Method:   1.17E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.588E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -6.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1078
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6103  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5765  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3243
   Biowin6 (MITI Non-Linear Model):   0.1528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4708
 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):  0.00895 Pa (6.71E-005 mm Hg)
  Log Koa (Koawin est  ): 10.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000335 
       Octanol/air (Koa) model:  0.00246 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.012 
       Mackay model           :  0.0261 
       Octanol/air (Koa) model:  0.164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.5633 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.019 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.969E+004
      Log Koc:  4.294 

 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 = 1.751 (BCF = 56.32)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.545E+004  hours   (3144 days)
    Half-Life from Model Lake : 8.232E+005  hours   (3.43E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.0538          3.11         1000       
   Water     14.9            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.509           8.1e+003     0          
     Persistence Time: 1.4e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement