ChemSpider 2D Image | 3,4-Dichloropropionanilide | C9H9Cl2NO

3,4-Dichloropropionanilide

  • Molecular FormulaC9H9Cl2NO
  • Average mass218.080 Da
  • Monoisotopic mass217.006119 Da
  • ChemSpider ID154198

More details:

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

19314-16-0 [RN]
3,4-Dichloropropionanilide
3-Chlor-N-(4-chlorphenyl)propanamid [German] [ACD/IUPAC Name]
3-Chloro-N-(4-chlorophenyl)propanamide [ACD/IUPAC Name]
3-Chloro-N-(4-chlorophényl)propanamide [French] [ACD/IUPAC Name]
Propanamide, 3-chloro-N-(4-chlorophenyl)- [ACD/Index Name]
[19314-16-0] [RN]
3-Chloro-N-(4-chlorophenyl)propionamide
3-Chloro-N-(4-chloro-phenyl)-propionamide
4-Chloro-3-methylbenzonitrile [ACD/IUPAC Name]
More...

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

CCRIS 4693 [DBID]
ZINC04290624 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 388.0±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 188.4±23.7 °C
Index of Refraction: 1.591
Molar Refractivity: 54.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 69.12
ACD/KOC (pH 5.5): 721.77
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 69.12
ACD/KOC (pH 7.4): 721.77
Polar Surface Area: 29 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 162.4±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-006  (Modified Grain method)
    Subcooled liquid VP: 5.11E-005 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):  263.7
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  222.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.549E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -7.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5601
   Biowin2 (Non-Linear Model)     :   0.2201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2832  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3289
   Biowin6 (MITI Non-Linear Model):   0.0829
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4785
 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):  0.00681 Pa (5.11E-005 mm Hg)
  Log Koa (Koawin est  ): 9.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00044 
       Octanol/air (Koa) model:  0.000867 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0157 
       Mackay model           :  0.034 
       Octanol/air (Koa) model:  0.0649 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2616 E-12 cm3/molecule-sec
      Half-Life =     2.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.394 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0248 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  220
      Log Koc:  2.342 

 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 = 1.217 (BCF = 16.47)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.04E+005  hours   (1.683E+004 days)
    Half-Life from Model Lake : 4.408E+006  hours   (1.837E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       0.0178          48.8         1000       
   Water     16.2            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.131           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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