ChemSpider 2D Image | 4-Nitro-N-propylbenzamide | C10H12N2O3

4-Nitro-N-propylbenzamide

  • Molecular FormulaC10H12N2O3
  • Average mass208.214 Da
  • Monoisotopic mass208.084793 Da
  • ChemSpider ID278372

More details:

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

2585-24-2 [RN]
4-Nitro-N-propylbenzamid [German] [ACD/IUPAC Name]
4-Nitro-N-propylbenzamide [ACD/IUPAC Name]
4-Nitro-N-propylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 4-nitro-N-propyl- [ACD/Index Name]
MFCD00024716 [MDL number]
(4-nitrophenyl)-N-propylcarboxamide
'2585-24-2 [EINECS]
4-Nitro-N-propyl-benzamide
4-NITRO-N-PROPYLBENZAMIDE|4-NITRO-N-PROPYLBENZAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

394130_ALDRICH [DBID]
AIDS166671 [DBID]
AIDS-166671 [DBID]
CCRIS 4693 [DBID]
NSC233914 [DBID]
NSC406848 [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: 395.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 193.2±23.2 °C
Index of Refraction: 1.551
Molar Refractivity: 55.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 6.21
ACD/KOC (pH 5.5): 128.68
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 6.21
ACD/KOC (pH 7.4): 128.68
Polar Surface Area: 75 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 174.6±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.35E-007  (Modified Grain method)
    Subcooled liquid VP: 1.94E-005 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):  314.3
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  791.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.150E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -8.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5535
   Biowin2 (Non-Linear Model)     :   0.5584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5152  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6444  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1638
   Biowin6 (MITI Non-Linear Model):   0.0255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3552
 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):  0.00259 Pa (1.94E-005 mm Hg)
  Log Koa (Koawin est  ): 10.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00116 
       Octanol/air (Koa) model:  0.0178 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0402 
       Mackay model           :  0.0849 
       Octanol/air (Koa) model:  0.587 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6816 E-12 cm3/molecule-sec
      Half-Life =     0.916 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.988 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0626 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  293.6
      Log Koc:  2.468 

 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 = 0.843 (BCF = 6.966)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.5E+007  hours   (1.041E+006 days)
    Half-Life from Model Lake : 2.727E+008  hours   (1.136E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.000341        22           1000       
   Water     23              900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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