ChemSpider 2D Image | MFCD00383612 | C18H18Cl2N2O2

MFCD00383612

  • Molecular FormulaC18H18Cl2N2O2
  • Average mass365.254 Da
  • Monoisotopic mass364.074524 Da
  • ChemSpider ID1403672

More details:






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

148622-54-2 [RN]
Hexanediamide, N1,N6-bis(4-chlorophenyl)- [ACD/Index Name]
MFCD00383612
N(1),N(6)-BIS(4-CHLOROPHENYL)HEXANEDIAMIDE
N,N'-Bis(4-chlorophenyl)hexanediamide [ACD/IUPAC Name]
N,N'-Bis(4-chlorophényl)hexanediamide [French] [ACD/IUPAC Name]
N,N'-Bis(4-chlorphenyl)hexandiamid [German] [ACD/IUPAC Name]
N1,N6-bis(4-chlorophenyl)hexanediamide
AC1LWYMS
AGN-PC-0K95A3
More...

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

AIDS343415 [DBID]
AIDS-343415 [DBID]
AN-329/40250926 [DBID]
EU-0037110 [DBID]
ZINC02133457 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 624.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.5±3.0 kJ/mol
Flash Point: 331.6±30.1 °C
Index of Refraction: 1.636
Molar Refractivity: 98.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 997.61
ACD/KOC (pH 5.5): 4878.17
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 997.62
ACD/KOC (pH 7.4): 4878.19
Polar Surface Area: 58 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 273.4±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-012  (Modified Grain method)
    Subcooled liquid VP: 4.41E-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):  1.49
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12885 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.806E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -10.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6291
   Biowin2 (Non-Linear Model)     :   0.3044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8704  (months      )
   Biowin4 (Primary Survey Model) :   3.4009  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1545
   Biowin6 (MITI Non-Linear Model):   0.0179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7637
 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):  5.88E-008 Pa (4.41E-010 mm Hg)
  Log Koa (Koawin est  ): 14.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51 
       Octanol/air (Koa) model:  77.1 
   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 =  17.9346 E-12 cm3/molecule-sec
      Half-Life =     0.596 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.157 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.249E+004
      Log Koc:  4.352 

 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 = 2.479 (BCF = 301.6)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.066E+009  hours   (4.44E+007 days)
    Half-Life from Model Lake : 1.163E+010  hours   (4.844E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.0147          14.3         1000       
   Water     8.53            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  3.51            1.3e+004     0          
     Persistence Time: 2.86e+003 hr




                    

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