ChemSpider 2D Image | 1-(3-CHLOROPHTHALIMIDO)CYCLOHEXANECARBOXAMIDE | C15H15ClN2O3

1-(3-CHLOROPHTHALIMIDO)CYCLOHEXANECARBOXAMIDE

  • Molecular FormulaC15H15ClN2O3
  • Average mass306.744 Da
  • Monoisotopic mass306.077118 Da
  • ChemSpider ID84201

More details:

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

1-(3-CHLOROPHTHALIMIDO)CYCLOHEXANECARBOXAMIDE
1-(4-Chlor-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)cyclohexancarboxamid [German] [ACD/IUPAC Name]
1-(4-Chloro-1,3-dihydro-1,3-dioxo-2H-isoindole-2-yl)cyclohexanecarboxamide
1-(4-Chloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)cyclohexanecarboxamide [ACD/IUPAC Name]
1-(4-Chloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)cyclohexanecarboxamide [French] [ACD/IUPAC Name]
1-(4-chloro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)cyclohexane-1-carboxamide
51971-67-6 [RN]
Cyclohexanecarboxamide, 1-(4-chloro-1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)- [ACD/Index Name]
T56 BVNVJ FG C- AL6TJ AVQ [WLN]
1-(3-chlorophthalimido)-cyclohexanecarboxamide
More...

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

HLA3XYB7RJ [DBID]
UNII:HLA3XYB7RJ [DBID]
UNII-HLA3XYB7RJ [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 532.3±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 275.7±28.2 °C
Index of Refraction: 1.641
Molar Refractivity: 76.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.75
ACD/KOC (pH 5.5): 294.39
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.75
ACD/KOC (pH 7.4): 294.39
Polar Surface Area: 80 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 68.5±3.0 dyne/cm
Molar Volume: 211.5±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-012  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  215.9
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8555.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.133E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -11.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5163
   Biowin2 (Non-Linear Model)     :   0.0969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0818  (months      )
   Biowin4 (Primary Survey Model) :   3.3565  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1121
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9013
 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):  1.59E-007 Pa (1.19E-009 mm Hg)
  Log Koa (Koawin est  ): 13.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.9 
       Octanol/air (Koa) model:  14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.2460 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.683 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   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    :  1873
      Log Koc:  3.273 

 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 = 0.847 (BCF = 7.026)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.331E+010  hours   (9.711E+008 days)
    Half-Life from Model Lake : 2.542E+011  hours   (1.059E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.000369        3.25         1000       
   Water     23              1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  0.0918          1.3e+004     0          
     Persistence Time: 1.9e+003 hr

Click to predict properties on the Chemicalize site


Advertisement