ChemSpider 2D Image | N-Isopropyl-4-nitrobenzamide | C10H12N2O3

N-Isopropyl-4-nitrobenzamide

  • Molecular FormulaC10H12N2O3
  • Average mass208.214 Da
  • Monoisotopic mass208.084793 Da
  • ChemSpider ID308764

More details:






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

38681-76-4 [RN]
Benzamide, N-(1-methylethyl)-4-nitro- [ACD/Index Name]
N-Isopropyl-4-nitrobenzamid [German] [ACD/IUPAC Name]
N-Isopropyl-4-nitrobenzamide [ACD/IUPAC Name]
N-Isopropyl-4-nitrobenzamide [French] [ACD/IUPAC Name]
[38681-76-4]
'38681-76-4
4-nitro-N-(propan-2-yl)benzamide
4-nitro-N-propan-2-ylbenzamide
Benzamide, N-siopropyl-p-nitro-
More...

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

AIDS166667 [DBID]
AIDS-166667 [DBID]
CBDivE_015173 [DBID]
CCRIS 4693 [DBID]
NSC406849 [DBID]
ZINC00298821 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-22370]
    • Safety:

      20/21/22 Novochemy [NC-22370]
      20/21/36/37/39 Novochemy [NC-22370]
      GHS07; GHS09 Novochemy [NC-22370]
      H332; H403 Novochemy [NC-22370]
      P301+P310; P337+P313 Novochemy [NC-22370]
      Warning Novochemy [NC-22370]
      Xn Novochemy [NC-22370]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 387.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 188.3±23.2 °C
Index of Refraction: 1.549
Molar Refractivity: 55.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.61
ACD/KOC (pH 5.5): 134.45
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.61
ACD/KOC (pH 7.4): 134.45
Polar Surface Area: 75 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 175.0±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-006  (Modified Grain method)
    Subcooled liquid VP: 2.86E-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):  363.2
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1327 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]:  1.222E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -8.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.790
      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)    :   0.0148
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6526
 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):  0.00381 Pa (2.86E-005 mm Hg)
  Log Koa (Koawin est  ): 10.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000787 
       Octanol/air (Koa) model:  0.0151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0276 
       Mackay model           :  0.0592 
       Octanol/air (Koa) model:  0.548 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9439 E-12 cm3/molecule-sec
      Half-Life =     0.767 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.205 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0434 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  246.1
      Log Koc:  2.391 

 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 = 0.786 (BCF = 6.115)
       log Kow used: 1.93 (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:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.000344        18.4         1000       
   Water     24.3            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.39e+003 hr




                    

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