ChemSpider 2D Image | N-{[5-(3-Chloro-2-methylphenyl)-2-furyl]methyl}-2-phenylethanamine | C20H20ClNO

N-{[5-(3-Chloro-2-methylphenyl)-2-furyl]methyl}-2-phenylethanamine

  • Molecular FormulaC20H20ClNO
  • Average mass325.832 Da
  • Monoisotopic mass325.123352 Da
  • ChemSpider ID3911578

More details:

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

2-Furanmethanamine, 5-(3-chloro-2-methylphenyl)-N-(2-phenylethyl)- [ACD/Index Name]
N-{[5-(3-Chlor-2-methylphenyl)-2-furyl]methyl}-2-phenylethanamin [German] [ACD/IUPAC Name]
N-{[5-(3-Chloro-2-methylphenyl)-2-furyl]methyl}-2-phenylethanamine [ACD/IUPAC Name]
N-{[5-(3-Chloro-2-méthylphényl)-2-furyl]méthyl}-2-phényléthanamine [French] [ACD/IUPAC Name]
[5-(3-Chloro-2-methyl-phenyl)-furan-2-ylmethyl]-phenethyl-amine
{[5-(3-CHLORO-2-METHYLPHENYL)FURAN-2-YL]METHYL}(2-PHENYLETHYL)AMINE
892596-63-3 [RN]
N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-2-phenylethanamine
N-{[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl}-2-phenylethanamine

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 436.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.3±3.0 kJ/mol
    Flash Point: 218.0±27.3 °C
    Index of Refraction: 1.583
    Molar Refractivity: 95.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.55
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 11.13
    ACD/KOC (pH 5.5): 33.85
    ACD/LogD (pH 7.4): 4.18
    ACD/BCF (pH 7.4): 502.58
    ACD/KOC (pH 7.4): 1528.23
    Polar Surface Area: 25 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 42.0±3.0 dyne/cm
    Molar Volume: 284.6±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) =  5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-008  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  0.9122
       log Kow used: 5.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17628 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.02E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.828E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.84  (KowWin est)
  Log Kaw used:  -6.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8013
   Biowin2 (Non-Linear Model)     :   0.6057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1693  (months      )
   Biowin4 (Primary Survey Model) :   3.1234  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1561
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5999
 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):  0.000149 Pa (1.12E-006 mm Hg)
  Log Koa (Koawin est  ): 12.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0201 
       Octanol/air (Koa) model:  0.46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.42 
       Mackay model           :  0.616 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.7724 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.829 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.518 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.239E+006
      Log Koc:  6.350 

 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 = 3.794 (BCF = 6230)
       log Kow used: 5.84 (estimated)

 Volatilization from Water:
    Henry LC:  9.02E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.172E+005  hours   (4882 days)
    Half-Life from Model Lake : 1.278E+006  hours   (5.327E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.33  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.57  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       0.0147          1.66         1000       
   Water     3.36            1.44e+003    1000       
   Soil      44.3            2.88e+003    1000       
   Sediment  52.3            1.3e+004     0          
     Persistence Time: 3.88e+003 hr

    Click to predict properties on the Chemicalize site


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