ChemSpider 2D Image | N-(5-Chloro-2-methoxyphenyl)-N'-cycloheptylethanediamide | C16H21ClN2O3

N-(5-Chloro-2-methoxyphenyl)-N'-cycloheptylethanediamide

  • Molecular FormulaC16H21ClN2O3
  • Average mass324.802 Da
  • Monoisotopic mass324.124084 Da
  • ChemSpider ID1711596

More details:

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

Ethanediamide, N1-(5-chloro-2-methoxyphenyl)-N2-cycloheptyl- [ACD/Index Name]
N-(5-Chlor-2-methoxyphenyl)-N'-cycloheptylethandiamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2-methoxyphenyl)-N'-cycloheptylethanediamide [ACD/IUPAC Name]
N-(5-Chloro-2-méthoxyphényl)-N'-cycloheptyléthanediamide [French] [ACD/IUPAC Name]
N-(5-CHLORO-2-METHOXYPHENYL)-N`-CYCLOHEPTYLETHANEDIAMIDE
N-(5-Chloro-2-methoxy-phenyl)-N'-cycloheptyl-oxalamide

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

MLS000534464 [DBID]
SMR000141900 [DBID]
ZINC02991596 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.563
Molar Refractivity: 85.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 291.52
ACD/KOC (pH 5.5): 2022.11
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 290.73
ACD/KOC (pH 7.4): 2016.70
Polar Surface Area: 67 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 261.9±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-011  (Modified Grain method)
    Subcooled liquid VP: 4.22E-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):  5.331
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  859.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.269E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -10.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9627
   Biowin2 (Non-Linear Model)     :   0.9822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1082  (months      )
   Biowin4 (Primary Survey Model) :   3.7018  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3564
   Biowin6 (MITI Non-Linear Model):   0.0906
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5704
 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):  5.63E-007 Pa (4.22E-009 mm Hg)
  Log Koa (Koawin est  ): 13.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.33 
       Octanol/air (Koa) model:  17.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.7988 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.431 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    :  41.28
      Log Koc:  1.616 

 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 = 2.200 (BCF = 158.4)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.172E+008  hours   (2.155E+007 days)
    Half-Life from Model Lake : 5.643E+009  hours   (2.351E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.00297         4.86         1000       
   Water     8.9             1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.51            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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