ChemSpider 2D Image | 1-Methyl-3-nitro(4-~2~H)-1H-pyrrole | C5H5DN2O2

1-Methyl-3-nitro(4-2H)-1H-pyrrole

  • Molecular FormulaC5H5DN2O2
  • Average mass127.119 Da
  • Monoisotopic mass127.049202 Da
  • ChemSpider ID10540080

  • Non-standard isotope - Non-standard isotope

More details:

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

1H-Pyrrole-3-d, 1-methyl-4-nitro- [ACD/Index Name]
1-Methyl-3-nitro(4-2H)-1H-pyrrol [German] [ACD/IUPAC Name]
1-Methyl-3-nitro(4-2H)-1H-pyrrole [ACD/IUPAC Name]
1-Méthyl-3-nitro(4-2H)-1H-pyrrole [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 219.1±13.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.7±3.0 kJ/mol
Flash Point: 86.3±19.8 °C
Index of Refraction: 1.566
Molar Refractivity: 32.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.94
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.95
ACD/KOC (pH 5.5): 139.37
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.95
ACD/KOC (pH 7.4): 139.37
Polar Surface Area: 51 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 99.5±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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.168  (Modified Grain method)
    Subcooled liquid VP: 0.195 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):  3361
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6548.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.64E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.295E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -4.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3825
   Biowin2 (Non-Linear Model)     :   0.2157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7509  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5574  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1744
   Biowin6 (MITI Non-Linear Model):   0.0415
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2562
 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):  26 Pa (0.195 mm Hg)
  Log Koa (Koawin est  ): 5.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-007 
       Octanol/air (Koa) model:  1.36E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.17E-006 
       Mackay model           :  9.23E-006 
       Octanol/air (Koa) model:  1.09E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8838 E-12 cm3/molecule-sec
      Half-Life =     0.770 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.245 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.7E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  167.6
      Log Koc:  2.224 

 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 = 0.258 (BCF = 1.81)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  7.64E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      861.8  hours   (35.91 days)
    Half-Life from Model Lake :       9495  hours   (395.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.81            18.5         1000       
   Water     40.4            360          1000       
   Soil      57.7            720          1000       
   Sediment  0.0861          3.24e+003    0          
     Persistence Time: 385 hr

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