ChemSpider 2D Image | ({(E)-[1-(4-Chlorophenyl)ethylidene]amino}oxy)(3,4,5-trimethoxyphenyl)methanone | C18H18ClNO5

({(E)-[1-(4-Chlorophenyl)ethylidene]amino}oxy)(3,4,5-trimethoxyphenyl)methanone

  • Molecular FormulaC18H18ClNO5
  • Average mass363.792 Da
  • Monoisotopic mass363.087341 Da
  • ChemSpider ID4571587

  • Double-bond stereo - Double-bond stereo

More details:

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

({(E)-[1-(4-Chlorophenyl)ethylidene]amino}oxy)(3,4,5-trimethoxyphenyl)methanone [ACD/IUPAC Name]
({(E)-[1-(4-Chlorophényl)éthylidène]amino}oxy)(3,4,5-triméthoxyphényl)méthanone [French] [ACD/IUPAC Name]
({(E)-[1-(4-Chlorphenyl)ethyliden]amino}oxy)(3,4,5-trimethoxyphenyl)methanon [German] [ACD/IUPAC Name]
Ethanone, 1-(4-chlorophenyl)-, O-(3,4,5-trimethoxybenzoyl)oxime, (1E)- [ACD/Index Name]
({[(1E)-1-(4-chlorophenyl)ethylidene]amino}oxy)(3,4,5-trimethoxyphenyl)methanone
(1E)-1-(4-chlorophenyl)ethanone O-(3,4,5-trimethoxybenzoyl)oxime
(1E)-2-(4-chlorophenyl)-1-azaprop-1-enyl 3,4,5-trimethoxybenzoate
[1-(4-CHLOROPHENYL)ETHYLIDENEAMINO] 3,4,5-TRIMETHOXYBENZOATE
1-(4-chlorophenyl)ethanone O-(3,4,5-trimethoxybenzoyl)oxime

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

A1953/0082123 [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: 493.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 252.0±31.5 °C
Index of Refraction: 1.539
Molar Refractivity: 93.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 559.97
ACD/KOC (pH 5.5): 3226.55
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 559.97
ACD/KOC (pH 7.4): 3226.55
Polar Surface Area: 66 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 37.6±7.0 dyne/cm
Molar Volume: 299.1±7.0 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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-008  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  2.145
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.079766 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.38E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.038E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -7.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7877
   Biowin2 (Non-Linear Model)     :   0.9290
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0143  (months      )
   Biowin4 (Primary Survey Model) :   3.3889  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2726
   Biowin6 (MITI Non-Linear Model):   0.0314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0770
 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):  0.000155 Pa (1.16E-006 mm Hg)
  Log Koa (Koawin est  ): 11.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  0.057 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.412 
       Mackay model           :  0.608 
       Octanol/air (Koa) model:  0.82 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.7705 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.414 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.51 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.27E+004
      Log Koc:  4.515 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.887E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.649  days   
  Kb Half-Life at pH 7:     116.488  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.345 (BCF = 221.2)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  9.38E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.191E+006  hours   (4.961E+004 days)
    Half-Life from Model Lake : 1.299E+007  hours   (5.412E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       0.00742         2.83         1000       
   Water     9.03            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.39            1.3e+004     0          
     Persistence Time: 2.72e+003 hr

Click to predict properties on the Chemicalize site


Advertisement