ChemSpider 2D Image | N-Cyclopentyl-3,5-dinitrobenzamide | C12H13N3O5

N-Cyclopentyl-3,5-dinitrobenzamide

  • Molecular FormulaC12H13N3O5
  • Average mass279.249 Da
  • Monoisotopic mass279.085510 Da
  • ChemSpider ID1270182

More details:

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

Benzamide, N-cyclopentyl-3,5-dinitro- [ACD/Index Name]
N-Cyclopentyl-3,5-dinitrobenzamid [German] [ACD/IUPAC Name]
N-Cyclopentyl-3,5-dinitrobenzamide [ACD/IUPAC Name]
N-Cyclopentyl-3,5-dinitrobenzamide [French] [ACD/IUPAC Name]
(3,5-dinitrophenyl)-N-cyclopentylcarboxamide
300829-21-4 [RN]
MFCD00707284 [MDL number]
N-Cyclopentyl-3,5-dinitro-benzamide

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

BAS 00407580 [DBID]
ZINC01749492 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H59164
      36/37/38 Alfa Aesar H59164
      H315-H319-H335 Alfa Aesar H59164
      P261-P305+P351+P338-P302+P352-P321-P405-P501 Alfa Aesar H59164
      Warning Alfa Aesar H59164

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

Density: 1.4±0.1 g/cm3
Boiling Point: 440.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 220.4±25.9 °C
Index of Refraction: 1.604
Molar Refractivity: 68.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.42
ACD/KOC (pH 5.5): 235.08
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.42
ACD/KOC (pH 7.4): 235.08
Polar Surface Area: 121 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 63.4±5.0 dyne/cm
Molar Volume: 198.5±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-009  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  38.31
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  149.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.580E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -11.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2147
   Biowin2 (Non-Linear Model)     :   0.0362
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1887  (months      )
   Biowin4 (Primary Survey Model) :   3.4335  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2512
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8868
 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):  2.36E-005 Pa (1.77E-007 mm Hg)
  Log Koa (Koawin est  ): 13.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.127 
       Octanol/air (Koa) model:  24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.821 
       Mackay model           :  0.91 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8252 E-12 cm3/molecule-sec
      Half-Life =     0.636 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  236
      Log Koc:  2.373 

 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 = 1.316 (BCF = 20.69)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.408E+009  hours   (3.92E+008 days)
    Half-Life from Model Lake : 1.026E+011  hours   (4.276E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       4.37e-006       15.3         1000       
   Water     13.4            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  0.145           1.3e+004     0          
     Persistence Time: 2.46e+003 hr

Click to predict properties on the Chemicalize site


Advertisement