ChemSpider 2D Image | 3,5-Dichloro-N-(2-methyl-5-nitrophenyl)-4-propoxybenzamide | C17H16Cl2N2O4

3,5-Dichloro-N-(2-methyl-5-nitrophenyl)-4-propoxybenzamide

  • Molecular FormulaC17H16Cl2N2O4
  • Average mass383.226 Da
  • Monoisotopic mass382.048706 Da
  • ChemSpider ID1647742

More details:

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

3,5-Dichlor-N-(2-methyl-5-nitrophenyl)-4-propoxybenzamid [German] [ACD/IUPAC Name]
3,5-Dichloro-N-(2-methyl-5-nitrophenyl)-4-propoxybenzamide [ACD/IUPAC Name]
3,5-Dichloro-N-(2-méthyl-5-nitrophényl)-4-propoxybenzamide [French] [ACD/IUPAC Name]
Benzamide, 3,5-dichloro-N-(2-methyl-5-nitrophenyl)-4-propoxy- [ACD/Index Name]
(3,5-dichloro-4-propoxyphenyl)-N-(2-methyl-5-nitrophenyl)carboxamide
3,5-Dichloro-N-(2-methyl-5-nitro-phenyl)-4-propoxy-benzamide
824420-77-1 [RN]

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

ZINC02852302 [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: 470.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 238.4±28.7 °C
Index of Refraction: 1.624
Molar Refractivity: 97.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.74
ACD/LogD (pH 5.5): 5.54
ACD/BCF (pH 5.5): 9591.87
ACD/KOC (pH 5.5): 24651.06
ACD/LogD (pH 7.4): 5.54
ACD/BCF (pH 7.4): 9591.34
ACD/KOC (pH 7.4): 24649.71
Polar Surface Area: 84 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 277.3±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-011  (Modified Grain method)
    Subcooled liquid VP: 4.74E-009 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):  0.02762
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014731 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.952E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -10.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2919
   Biowin2 (Non-Linear Model)     :   0.0306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5823  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0698  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0996
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4489
 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):  6.32E-007 Pa (4.74E-009 mm Hg)
  Log Koa (Koawin est  ): 16.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.75 
       Octanol/air (Koa) model:  7.31E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2618 E-12 cm3/molecule-sec
      Half-Life =     0.872 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.468 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4582
      Log Koc:  3.661 

 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 = 3.590 (BCF = 3892)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.758E+009  hours   (1.566E+008 days)
    Half-Life from Model Lake :   4.1E+010  hours   (1.708E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  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       0.000102        20.9         1000       
   Water     1.84            4.32e+003    1000       
   Soil      69.2            8.64e+003    1000       
   Sediment  29              3.89e+004    0          
     Persistence Time: 1.14e+004 hr

Click to predict properties on the Chemicalize site


Advertisement