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ChemSpider 2D Image | 5-Chloro-N-cycloheptyl-2-nitrobenzamide | C14H17ClN2O3

5-Chloro-N-cycloheptyl-2-nitrobenzamide

  • Molecular FormulaC14H17ClN2O3
  • Average mass296.749 Da
  • Monoisotopic mass296.092773 Da
  • ChemSpider ID768258

More details:

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

5-Chlor-N-cycloheptyl-2-nitrobenzamid [German] [ACD/IUPAC Name]
5-Chloro-N-cycloheptyl-2-nitrobenzamide [ACD/IUPAC Name]
5-Chloro-N-cycloheptyl-2-nitrobenzamide [French] [ACD/IUPAC Name]
Benzamide, 5-chloro-N-cycloheptyl-2-nitro- [ACD/Index Name]
(5-chloro-2-nitrophenyl)-N-cycloheptylcarboxamide
424806-46-2 [RN]
5-Chloro-N-cycloheptyl-2-nitro-benzamide
MFCD01355949

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

BIM-0017732.P001 [DBID]
CBMicro_017818 [DBID]
ZINC00449879 [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: 435.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.2±3.0 kJ/mol
    Flash Point: 217.3±25.9 °C
    Index of Refraction: 1.577
    Molar Refractivity: 76.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.67
    ACD/LogD (pH 5.5): 3.60
    ACD/BCF (pH 5.5): 317.99
    ACD/KOC (pH 5.5): 2151.94
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 317.99
    ACD/KOC (pH 7.4): 2151.93
    Polar Surface Area: 75 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 52.4±5.0 dyne/cm
    Molar Volume: 230.6±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-009  (Modified Grain method)
    Subcooled liquid VP: 3.45E-007 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):  0.8659
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.474 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.746E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -8.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3290
   Biowin2 (Non-Linear Model)     :   0.0457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1130  (months      )
   Biowin4 (Primary Survey Model) :   3.3513  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0700
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3151
 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):  4.6E-005 Pa (3.45E-007 mm Hg)
  Log Koa (Koawin est  ): 13.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0652 
       Octanol/air (Koa) model:  4.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.702 
       Mackay model           :  0.839 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0842 E-12 cm3/molecule-sec
      Half-Life =     0.410 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.921 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.771 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1151
      Log Koc:  3.061 

 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 = 2.709 (BCF = 511.3)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.941E+007  hours   (1.225E+006 days)
    Half-Life from Model Lake : 3.208E+008  hours   (1.337E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.000653        9.84         1000       
   Water     7.83            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  6.57            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

    Click to predict properties on the Chemicalize site


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