ChemSpider 2D Image | N-(2-Cyano-4,5-diethoxyphenyl)-2-(2,3-dichlorophenoxy)acetamide | C19H18Cl2N2O4

N-(2-Cyano-4,5-diethoxyphenyl)-2-(2,3-dichlorophenoxy)acetamide

  • Molecular FormulaC19H18Cl2N2O4
  • Average mass409.263 Da
  • Monoisotopic mass408.064362 Da
  • ChemSpider ID1064247

More details:

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

Acetamide, N-(2-cyano-4,5-diethoxyphenyl)-2-(2,3-dichlorophenoxy)- [ACD/Index Name]
N-(2-Cyan-4,5-diethoxyphenyl)-2-(2,3-dichlorphenoxy)acetamid [German] [ACD/IUPAC Name]
N-(2-Cyano-4,5-diethoxyphenyl)-2-(2,3-dichlorophenoxy)acetamide [ACD/IUPAC Name]
N-(2-Cyano-4,5-diéthoxyphényl)-2-(2,3-dichlorophénoxy)acétamide [French] [ACD/IUPAC Name]
2-(2,3-dichlorophenoxy)-N-(2-cyano-4,5-diethoxyphenyl)acetamide
N-(2-Cyano-4,5-diethoxy-phenyl)-2-(2,3-dichloro-phenoxy)-acetamide

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

A3302/0140323 [DBID]
ZINC01080441 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 611.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.8±3.0 kJ/mol
Flash Point: 323.6±31.5 °C
Index of Refraction: 1.594
Molar Refractivity: 102.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1508.74
ACD/KOC (pH 5.5): 6559.18
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1508.37
ACD/KOC (pH 7.4): 6557.56
Polar Surface Area: 81 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 57.4±5.0 dyne/cm
Molar Volume: 301.7±5.0 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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.71E-012  (Modified Grain method)
    Subcooled liquid VP: 9.71E-010 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):  0.3232
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029767 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.19E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.848E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -12.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1007
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5706  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2982  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4810
   Biowin6 (MITI Non-Linear Model):   0.0623
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5606
 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):  1.29E-007 Pa (9.71E-010 mm Hg)
  Log Koa (Koawin est  ): 16.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.2 
       Octanol/air (Koa) model:  1.85E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.9517 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.060 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8625
      Log Koc:  3.936 

 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 = 2.595 (BCF = 393.2)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.19E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.913E+011  hours   (7.973E+009 days)
    Half-Life from Model Lake : 2.087E+012  hours   (8.698E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       1.47e-005       6.12         1000       
   Water     3.79            4.32e+003    1000       
   Soil      92.9            8.64e+003    1000       
   Sediment  3.35            3.89e+004    0          
     Persistence Time: 8.35e+003 hr

Click to predict properties on the Chemicalize site


Advertisement