ChemSpider 2D Image | 3,5-DINITRO-N-PHENETHYL-BENZAMIDE | C15H13N3O5

3,5-DINITRO-N-PHENETHYL-BENZAMIDE

  • Molecular FormulaC15H13N3O5
  • Average mass315.281 Da
  • Monoisotopic mass315.085510 Da
  • ChemSpider ID311782

More details:

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

14401-99-1 [RN]
3,5-Dinitro-N-(2-phenylethyl)benzamid [German] [ACD/IUPAC Name]
3,5-Dinitro-N-(2-phenylethyl)benzamide [ACD/IUPAC Name]
3,5-Dinitro-N-(2-phényléthyl)benzamide [French] [ACD/IUPAC Name]
3,5-DINITRO-N-PHENETHYL-BENZAMIDE
Benzamide, 3,5-dinitro-N-(2-phenylethyl)- [ACD/Index Name]
MFCD00563359 [MDL number]
(3,5-dinitrophenyl)-N-(2-phenylethyl)carboxamide
3,5-Dinitro-N-phenethylbenzamide
AC1L6XQR
More...

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

CBDivE_004468 [DBID]
NSC519086 [DBID]
ZINC01604733 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H59069
      36/37/38 Alfa Aesar H59069
      H315-H319-H335 Alfa Aesar H59069
      P261-P305+P351+P338-P302+P352-P321-P405-P501 Alfa Aesar H59069
      Warning Alfa Aesar H59069

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

Density: 1.4±0.1 g/cm3
Boiling Point: 497.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 254.8±28.7 °C
Index of Refraction: 1.630
Molar Refractivity: 82.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.89
ACD/KOC (pH 5.5): 705.05
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.89
ACD/KOC (pH 7.4): 705.05
Polar Surface Area: 121 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 230.7±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-010  (Modified Grain method)
    Subcooled liquid VP: 1.28E-008 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):  10.34
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0985 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.413E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -12.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3803
   Biowin2 (Non-Linear Model)     :   0.1950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0562  (months      )
   Biowin4 (Primary Survey Model) :   3.3179  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4149
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8010
 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):  1.71E-006 Pa (1.28E-008 mm Hg)
  Log Koa (Koawin est  ): 15.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76 
       Octanol/air (Koa) model:  811 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2103 E-12 cm3/molecule-sec
      Half-Life =     0.660 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.918 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7385
      Log Koc:  3.868 

 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 = 1.639 (BCF = 43.6)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  8.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.282E+011  hours   (5.341E+009 days)
    Half-Life from Model Lake : 1.398E+012  hours   (5.827E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       4.12e-006       15.8         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.29            1.3e+004     0          
     Persistence Time: 2.7e+003 hr

Click to predict properties on the Chemicalize site


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