ChemSpider 2D Image | 1-[5-(3-Chloro-2-methylphenyl)-2-furyl]-N-(4-pyridinylmethyl)methanamine | C18H17ClN2O

1-[5-(3-Chloro-2-methylphenyl)-2-furyl]-N-(4-pyridinylmethyl)methanamine

  • Molecular FormulaC18H17ClN2O
  • Average mass312.793 Da
  • Monoisotopic mass312.102936 Da
  • ChemSpider ID3911645

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

1-[5-(3-Chlor-2-methylphenyl)-2-furyl]-N-(4-pyridinylmethyl)methanamin [German] [ACD/IUPAC Name]
1-[5-(3-Chloro-2-methylphenyl)-2-furyl]-N-(4-pyridinylmethyl)methanamine [ACD/IUPAC Name]
1-[5-(3-Chloro-2-méthylphényl)-2-furyl]-N-(4-pyridinylméthyl)méthanamine [French] [ACD/IUPAC Name]
1-[5-(3-Chloro-2-methylphenyl)-2-furyl]-N-(pyridin-4-ylmethyl)methanamine
4-Pyridinemethanamine, N-[[5-(3-chloro-2-methylphenyl)-2-furanyl]methyl]- [ACD/Index Name]
[5-(3-Chloro-2-methyl-phenyl)-furan-2-ylmethyl]-pyridin-4-ylmethyl-amine
{[5-(3-CHLORO-2-METHYLPHENYL)FURAN-2-YL]METHYL}(PYRIDIN-4-YLMETHYL)AMINE
{[5-(3-CHLORO-2-METHYLPHENYL)FURAN-2-YL]METHYL}[(PYRIDIN-4-YL)METHYL]AMINE
1-[5-(3-chloro-2-methylphenyl)furan-2-yl]-N-(pyridin-4-ylmethyl)methanamine
881039-50-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/43369427 [DBID]
BAS 13153792 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 437.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 218.4±27.3 °C
    Index of Refraction: 1.593
    Molar Refractivity: 88.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 55.58
    ACD/KOC (pH 5.5): 326.50
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 476.34
    ACD/KOC (pH 7.4): 2798.11
    Polar Surface Area: 38 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 261.3±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-008  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  768.5
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  106.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.89E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.464E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -9.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4701
   Biowin2 (Non-Linear Model)     :   0.0323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0367  (months      )
   Biowin4 (Primary Survey Model) :   3.1871  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2084
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0069
 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):  0.000212 Pa (1.59E-006 mm Hg)
  Log Koa (Koawin est  ): 13.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0142 
       Octanol/air (Koa) model:  7.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.338 
       Mackay model           :  0.531 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.7001 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.869 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.435 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.214E+006
      Log Koc:  6.084 

 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 = 2.398 (BCF = 250.3)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  8.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.165E+008  hours   (4.853E+006 days)
    Half-Life from Model Lake : 1.271E+009  hours   (5.294E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       6.87e-005       1.74         1000       
   Water     8.47            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.67            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


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