ChemSpider 2D Image | N,N-Bis(2-chloroethyl)-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)vinyl]aniline | C22H27Cl2NO4

N,N-Bis(2-chloroethyl)-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)vinyl]aniline

  • Molecular FormulaC22H27Cl2NO4
  • Average mass440.360 Da
  • Monoisotopic mass439.131714 Da
  • ChemSpider ID9858356

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzenamine, N,N-bis(2-chloroethyl)-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]- [ACD/Index Name]
N,N-Bis(2-chlorethyl)-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)vinyl]anilin [German] [ACD/IUPAC Name]
N,N-bis(2-chloroethyl)-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
N,N-Bis(2-chloroethyl)-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)vinyl]aniline [ACD/IUPAC Name]
N,N-Bis(2-chloroéthyl)-2-méthoxy-5-[(Z)-2-(3,4,5-triméthoxyphényl)vinyl]aniline [French] [ACD/IUPAC Name]
Bis-(2-chloro-ethyl)-{2-methoxy-5-[(Z)-2-(3,4,5-trimethoxy-phenyl)-vinyl]-phenyl}-amine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL365425/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 563.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 294.4±30.1 °C
Index of Refraction: 1.598
Molar Refractivity: 123.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 1979.13
ACD/KOC (pH 5.5): 7275.91
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2708.92
ACD/KOC (pH 7.4): 9958.85
Polar Surface Area: 40 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 362.4±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-010  (Modified Grain method)
    Subcooled liquid VP: 1.37E-008 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):  0.0197
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0058083 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.500E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -9.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.447
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6375
   Biowin2 (Non-Linear Model)     :   0.4552
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3924  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0316  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3531
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3946
 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):  1.83E-006 Pa (1.37E-008 mm Hg)
  Log Koa (Koawin est  ): 15.447
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64 
       Octanol/air (Koa) model:  687 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 266.8456 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 274.4456 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.860 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.061 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   130.971 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    65.486 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.504E+005
      Log Koc:  5.813 

 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 = 3.754 (BCF = 5670)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.331E+008  hours   (9.714E+006 days)
    Half-Life from Model Lake : 2.543E+009  hours   (1.06E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       0.000483        0.668        1000       
   Water     1.56            4.32e+003    1000       
   Soil      63              8.64e+003    1000       
   Sediment  35.5            3.89e+004    0          
     Persistence Time: 1.15e+004 hr

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