ChemSpider 2D Image | MFCD00032980 | C20H13Cl2NO

MFCD00032980

  • Molecular FormulaC20H13Cl2NO
  • Average mass354.229 Da
  • Monoisotopic mass353.037415 Da
  • ChemSpider ID243116

More details:

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

2,2-Dichlor-N-(6-chrysenyl)acetamid [German] [ACD/IUPAC Name]
2,2-Dichloro-N-(6-chrysenyl)acetamide [ACD/IUPAC Name]
2,2-Dichloro-N-(6-chrysényl)acétamide [French] [ACD/IUPAC Name]
2,2-dichloro-N-(chrysen-6-yl)acetamide
6-(2,2-dichloroacetamido)chrysene
Acetamide, 2,2-dichloro-N-6-chrysenyl- [ACD/Index Name]
MFCD00032980
2,2-Dichloro-N-chrysen-6-yl-acetamide
CHEMBL88057

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

NSC123841 [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: 612.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 324.1±28.7 °C
Index of Refraction: 1.777
Molar Refractivity: 103.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.22
ACD/LogD (pH 5.5): 6.05
ACD/BCF (pH 5.5): 23432.22
ACD/KOC (pH 5.5): 46719.43
ACD/LogD (pH 7.4): 6.05
ACD/BCF (pH 7.4): 23428.62
ACD/KOC (pH 7.4): 46712.25
Polar Surface Area: 29 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 62.3±3.0 dyne/cm
Molar Volume: 248.0±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-012  (Modified Grain method)
    Subcooled liquid VP: 7.53E-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):  0.006162
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017934 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.610E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -10.536  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0910
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2164  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6386  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1732
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9767
 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):  1E-007 Pa (7.53E-010 mm Hg)
  Log Koa (Koawin est  ): 16.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.9 
       Octanol/air (Koa) model:  4.23E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2101 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 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    :  1.013E+006
      Log Koc:  6.006 

 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 = 3.688 (BCF = 4875)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  7.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.548E+009  hours   (6.449E+007 days)
    Half-Life from Model Lake : 1.688E+010  hours   (7.035E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.58  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       0.00128         1.28         1000       
   Water     1.72            4.32e+003    1000       
   Soil      64.1            8.64e+003    1000       
   Sediment  34.2            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

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