ChemSpider 2D Image | N~1~-Isopropyl-4-nitro-2-nitroso-1,3-benzenediamine | C9H12N4O3

N1-Isopropyl-4-nitro-2-nitroso-1,3-benzenediamine

  • Molecular FormulaC9H12N4O3
  • Average mass224.217 Da
  • Monoisotopic mass224.090942 Da
  • ChemSpider ID4350098

More details:

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

1,3-Benzenediamine, N1-(1-methylethyl)-4-nitro-2-nitroso- [ACD/Index Name]
N1-Isopropyl-4-nitro-2-nitroso-1,3-benzenediamine [ACD/IUPAC Name]
N1-Isopropyl-4-nitro-2-nitroso-1,3-benzènediamine [French] [ACD/IUPAC Name]
N1-Isopropyl-4-nitro-2-nitroso-1,3-benzoldiamin [German] [ACD/IUPAC Name]
N1-Isopropyl-4-nitro-2-nitrosobenzene-1,3-diamine
300839-35-4 [RN]
4-nitro-2-nitroso-1-N-propan-2-ylbenzene-1,3-diamine
4-nitro-2-nitroso-N1-(propan-2-yl)benzene-1,3-diamine
AC1NPEQJ
AGN-PC-0LNYLH
More...

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

ZINC04733018 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 445.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.3±3.0 kJ/mol
    Flash Point: 223.0±28.7 °C
    Index of Refraction: 1.631
    Molar Refractivity: 55.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.51
    ACD/LogD (pH 5.5): 1.64
    ACD/BCF (pH 5.5): 10.35
    ACD/KOC (pH 5.5): 185.34
    ACD/LogD (pH 7.4): 1.64
    ACD/BCF (pH 7.4): 10.35
    ACD/KOC (pH 7.4): 185.34
    Polar Surface Area: 113 Å2
    Polarizability: 22.1±0.5 10-24cm3
    Surface Tension: 57.4±7.0 dyne/cm
    Molar Volume: 156.1±7.0 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) =  -1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.69E-013  (Modified Grain method)
    Subcooled liquid VP: 9.68E-011 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):  5.562e+005
       log Kow used: -1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1731.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.630E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.45  (KowWin est)
  Log Kaw used:  -20.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1728
   Biowin2 (Non-Linear Model)     :   0.0179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4315  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3060  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3160
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6731
 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):  1.29E-008 Pa (9.68E-011 mm Hg)
  Log Koa (Koawin est  ): 19.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  232 
       Octanol/air (Koa) model:  7.18E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.3766 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4936
      Log Koc:  3.693 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.958E+019  hours   (1.233E+018 days)
    Half-Life from Model Lake : 3.227E+020  hours   (1.345E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.45e-012       1.18         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


    Advertisement