Found 2236 results

Search term: MF = 'C_{15}H_{18}Cl_{2}N_{2}O_{2}'
ChemSpider 2D Image | N-Cycloheptyl-N'-(3,4-dichlorophenyl)ethanediamide | C15H18Cl2N2O2

N-Cycloheptyl-N'-(3,4-dichlorophenyl)ethanediamide

  • Molecular FormulaC15H18Cl2N2O2
  • Average mass329.222 Da
  • Monoisotopic mass328.074524 Da
  • ChemSpider ID1710029

More details:

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

Ethanediamide, N1-cycloheptyl-N2-(3,4-dichlorophenyl)- [ACD/Index Name]
N-Cycloheptyl-N'-(3,4-dichlorophenyl)ethanediamide [ACD/IUPAC Name]
N-Cycloheptyl-N'-(3,4-dichlorophényl)éthanediamide [French] [ACD/IUPAC Name]
N-Cycloheptyl-N'-(3,4-dichlorphenyl)ethandiamid [German] [ACD/IUPAC Name]
432500-73-7 [RN]
N-Cycloheptyl-N'-(3,4-dichloro-phenyl)-oxalamide
N-cycloheptyl-N'-(3,4-dichlorophenyl)oxamide

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

ZINC02988940 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.580
    Molar Refractivity: 83.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.98
    ACD/LogD (pH 5.5): 4.35
    ACD/BCF (pH 5.5): 1195.07
    ACD/KOC (pH 5.5): 5551.25
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 1189.53
    ACD/KOC (pH 7.4): 5525.52
    Polar Surface Area: 58 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 52.0±5.0 dyne/cm
    Molar Volume: 250.9±5.0 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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-011  (Modified Grain method)
    Subcooled liquid VP: 5.65E-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):  1.657
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  376.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.056E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -8.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6463
   Biowin2 (Non-Linear Model)     :   0.4220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9500  (months      )
   Biowin4 (Primary Survey Model) :   3.4529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1537
   Biowin6 (MITI Non-Linear Model):   0.0181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0711
 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):  7.53E-007 Pa (5.65E-009 mm Hg)
  Log Koa (Koawin est  ): 13.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98 
       Octanol/air (Koa) model:  5.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.7734 E-12 cm3/molecule-sec
      Half-Life =     0.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  93.91
      Log Koc:  1.973 

 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 = 2.634 (BCF = 430.3)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.15E+007  hours   (1.729E+006 days)
    Half-Life from Model Lake : 4.527E+008  hours   (1.886E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.0222          7.38         1000       
   Water     8.56            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  5.67            1.3e+004     0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement