ChemSpider 2D Image | N-[2-Nitro-5-(1-pyrrolidinyl)phenyl]-1,2-ethanediamine | C12H18N4O2

N-[2-Nitro-5-(1-pyrrolidinyl)phenyl]-1,2-ethanediamine

  • Molecular FormulaC12H18N4O2
  • Average mass250.297 Da
  • Monoisotopic mass250.142975 Da
  • ChemSpider ID3001357

More details:

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

1,2-Ethanediamine, N1-[2-nitro-5-(1-pyrrolidinyl)phenyl]- [ACD/Index Name]
N-[2-Nitro-5-(1-pyrrolidinyl)phenyl]-1,2-ethandiamin [German] [ACD/IUPAC Name]
N-[2-Nitro-5-(1-pyrrolidinyl)phenyl]-1,2-ethanediamine [ACD/IUPAC Name]
N-[2-Nitro-5-(1-pyrrolidinyl)phényl]-1,2-éthanediamine [French] [ACD/IUPAC Name]
(2-aminoethyl)(2-nitro-5-pyrrolidinylphenyl)amine
(2-aminoethyl)[2-nitro-5-(1-pyrrolidinyl)phenyl]amine
330826-20-5 [RN]
N'-(2-nitro-5-pyrrolidin-1-ylphenyl)ethane-1,2-diamine
N-(2-nitro-5-pyrrolidin-1-ylphenyl)ethane-1,2-diamine
N-[2-nitro-5-(pyrrolidin-1-yl)phenyl]ethane-1,2-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1108/0052049 [DBID]
EU-0036046 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 482.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 245.4±28.7 °C
    Index of Refraction: 1.644
    Molar Refractivity: 70.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): -0.67
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.71
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 11.31
    Polar Surface Area: 87 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 64.6±3.0 dyne/cm
    Molar Volume: 195.4±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) =  -0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.55E-014  (Modified Grain method)
    Subcooled liquid VP: 7.99E-012 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):  9.237e+005
       log Kow used: -0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48899 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.70E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.629E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.69  (KowWin est)
  Log Kaw used:  -21.502  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3427
   Biowin2 (Non-Linear Model)     :   0.0271
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2785  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1321  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0516
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4914
 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):  1.07E-009 Pa (7.99E-012 mm Hg)
  Log Koa (Koawin est  ): 20.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82E+003 
       Octanol/air (Koa) model:  1.59E+008 
   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 = 257.8523 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.866 Min
   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    :  9682
      Log Koc:  3.986 

 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: -0.69 (estimated)

 Volatilization from Water:
    Henry LC:  7.7E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.205E+020  hours   (5.022E+018 days)
    Half-Life from Model Lake : 1.315E+021  hours   (5.479E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.85e-011       0.996        1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

    Click to predict properties on the Chemicalize site


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