ChemSpider 2D Image | N-Benzyl-1-(3-chloro-4,5-diethoxyphenyl)methanamine | C18H22ClNO2

N-Benzyl-1-(3-chloro-4,5-diethoxyphenyl)methanamine

  • Molecular FormulaC18H22ClNO2
  • Average mass319.826 Da
  • Monoisotopic mass319.133911 Da
  • ChemSpider ID728689

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

Benzenemethanamine, 3-chloro-4,5-diethoxy-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-1-(3-chlor-4,5-diethoxyphenyl)methanamin [German] [ACD/IUPAC Name]
N-Benzyl-1-(3-chloro-4,5-diethoxyphenyl)methanamine [ACD/IUPAC Name]
N-Benzyl-1-(3-chloro-4,5-diéthoxyphényl)méthanamine [French] [ACD/IUPAC Name]
774554-13-1 [RN]
AC1LH9BQ
AGN-PC-0JWR00
AKOS001478105
benzyl(3-chloro-4,5-diethoxybenzyl)amine
Benzyl-(3-chloro-4,5-diethoxy-benzyl)-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/42519584 [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: 423.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.7±3.0 kJ/mol
    Flash Point: 209.7±27.3 °C
    Index of Refraction: 1.555
    Molar Refractivity: 91.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 5.00
    ACD/LogD (pH 5.5): 2.27
    ACD/BCF (pH 5.5): 8.68
    ACD/KOC (pH 5.5): 35.85
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 438.86
    ACD/KOC (pH 7.4): 1813.71
    Polar Surface Area: 30 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 39.3±3.0 dyne/cm
    Molar Volume: 284.7±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-007  (Modified Grain method)
    Subcooled liquid VP: 6.37E-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):  13.33
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.90479 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.042E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -7.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9586
   Biowin2 (Non-Linear Model)     :   0.9793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2160  (months      )
   Biowin4 (Primary Survey Model) :   3.4234  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2363
   Biowin6 (MITI Non-Linear Model):   0.0441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3955
 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):  0.000849 Pa (6.37E-006 mm Hg)
  Log Koa (Koawin est  ): 12.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00353 
       Octanol/air (Koa) model:  0.393 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.113 
       Mackay model           :  0.22 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.0790 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.987 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.307E+004
      Log Koc:  4.800 

 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 = 2.776 (BCF = 597.5)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.115E+006  hours   (8.814E+004 days)
    Half-Life from Model Lake : 2.308E+007  hours   (9.615E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.00239         1.97         1000       
   Water     7.85            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  7.93            1.3e+004     0          
     Persistence Time: 3e+003 hr

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