ChemSpider 2D Image | 4-Butoxy-3,5-dichloro-N-(2-nitrophenyl)benzamide | C17H16Cl2N2O4

4-Butoxy-3,5-dichloro-N-(2-nitrophenyl)benzamide

  • Molecular FormulaC17H16Cl2N2O4
  • Average mass383.226 Da
  • Monoisotopic mass382.048706 Da
  • ChemSpider ID2228415

More details:

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

4-Butoxy-3,5-dichlor-N-(2-nitrophenyl)benzamid [German] [ACD/IUPAC Name]
4-Butoxy-3,5-dichloro-N-(2-nitrophenyl)benzamide [ACD/IUPAC Name]
4-Butoxy-3,5-dichloro-N-(2-nitrophényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-butoxy-3,5-dichloro-N-(2-nitrophenyl)- [ACD/Index Name]
(4-butoxy-3,5-dichlorophenyl)-N-(2-nitrophenyl)carboxamide
4-Butoxy-3,5-dichloro-N-(2-nitro-phenyl)-benzamide

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

ZINC05041318 [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: 472.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 239.5±28.7 °C
Index of Refraction: 1.622
Molar Refractivity: 97.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.68
ACD/LogD (pH 5.5): 5.59
ACD/BCF (pH 5.5): 10484.05
ACD/KOC (pH 5.5): 26271.43
ACD/LogD (pH 7.4): 5.59
ACD/BCF (pH 7.4): 10482.68
ACD/KOC (pH 7.4): 26267.99
Polar Surface Area: 84 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 277.6±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) =  5.52

 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):  0.03085
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01434 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.329E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -9.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3457
   Biowin2 (Non-Linear Model)     :   0.1007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9555  (months      )
   Biowin4 (Primary Survey Model) :   3.4074  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0834
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4643
 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  ): 15.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.75 
       Octanol/air (Koa) model:  248 
   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 =  14.2484 E-12 cm3/molecule-sec
      Half-Life =     0.751 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.008 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    :  5218
      Log Koc:  3.718 

 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 = 3.547 (BCF = 3523)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  8.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.431E+008  hours   (5.962E+006 days)
    Half-Life from Model Lake : 1.561E+009  hours   (6.504E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.78  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       0.0067          18           1000       
   Water     4.01            1.44e+003    1000       
   Soil      60.3            2.88e+003    1000       
   Sediment  35.7            1.3e+004     0          
     Persistence Time: 4.27e+003 hr

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