ChemSpider 2D Image | 3-Nitropyrrole | C4H4N2O2

3-Nitropyrrole

  • Molecular FormulaC4H4N2O2
  • Average mass112.087 Da
  • Monoisotopic mass112.027275 Da
  • ChemSpider ID128631

More details:

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

1H-Pyrrole, 3-nitro- [ACD/Index Name]
3-Nitro-1H-pyrrol [German] [ACD/IUPAC Name]
3-Nitro-1H-pyrrole [ACD/IUPAC Name]
3-Nitro-1H-pyrrole [French] [ACD/IUPAC Name]
3-Nitropyrrole
5930-94-9 [RN]
[5930-94-9] [RN]
1H-Pyrrole, 3-nitro- (9CI)
3335-46-4 [RN]
3-nitro-1H-pyrole
More...

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

AI3-34175 [DBID]
CCRIS 4693 [DBID]
ZINC02527916 [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: 267.9±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 115.8±19.8 °C
Index of Refraction: 1.600
Molar Refractivity: 27.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.48
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 3.65
ACD/KOC (pH 5.5): 87.89
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 3.65
ACD/KOC (pH 7.4): 87.89
Polar Surface Area: 62 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 60.9±3.0 dyne/cm
Molar Volume: 79.6±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) =  -1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-009  (Modified Grain method)
    Subcooled liquid VP: 7.53E-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):  1e+006
       log Kow used: -1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42345 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.90E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.378E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.50  (KowWin est)
  Log Kaw used:  -15.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6937
   Biowin2 (Non-Linear Model)     :   0.8026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9492  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6846  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3911
   Biowin6 (MITI Non-Linear Model):   0.4691
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1121
 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):  1E-005 Pa (7.53E-008 mm Hg)
  Log Koa (Koawin est  ): 13.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.299 
       Octanol/air (Koa) model:  19.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.915 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.5176 E-12 cm3/molecule-sec
      Half-Life =     0.455 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.458 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.04
      Log Koc:  1.869 

 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: -1.50 (estimated)

 Volatilization from Water:
    Henry LC:  9.9E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.289E+013  hours   (2.621E+012 days)
    Half-Life from Model Lake : 6.861E+014  hours   (2.859E+013 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       3.48e-009       10.9         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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