ChemSpider 2D Image | Ethyl 3,5-dimethyl-4-nitro-1H-pyrrole-2-carboxylate | C9H12N2O4

Ethyl 3,5-dimethyl-4-nitro-1H-pyrrole-2-carboxylate

  • Molecular FormulaC9H12N2O4
  • Average mass212.203 Da
  • Monoisotopic mass212.079712 Da
  • ChemSpider ID122136

More details:

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

1H-Pyrrole-2-carboxylic acid, 3,5-dimethyl-4-nitro-, ethyl ester [ACD/Index Name]
3,5-Diméthyl-4-nitro-1H-pyrrole-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
3,5-Dimethyl-4-nitro-1H-pyrrole-2-carboxylic acid ethyl ester
5463-44-5 [RN]
Ethyl 3,5-dimethyl-4-nitro-1H-pyrrole-2-carboxylate [ACD/IUPAC Name]
Ethyl-3,5-dimethyl-4-nitro-1H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
Pyrrole-2-carboxylic acid, 3,5-dimethyl-4-nitro-, ethyl ester
1H-PYRROLE-2-CARBOXYLIC ACID 3,5-DIMETHYL-4-NITRO-,ETHYL ESTER
MFCD03043784

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

BAS 03351549 [DBID]
NSC13424 [DBID]
ZINC00314811 [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: 345.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.0±3.0 kJ/mol
Flash Point: 162.7±26.5 °C
Index of Refraction: 1.553
Molar Refractivity: 53.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 23.97
ACD/KOC (pH 5.5): 338.15
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 23.97
ACD/KOC (pH 7.4): 338.15
Polar Surface Area: 88 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 166.5±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000253 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):  239.7
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  893.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.087E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -7.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6250
   Biowin2 (Non-Linear Model)     :   0.9382
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5511  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5251  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3697
   Biowin6 (MITI Non-Linear Model):   0.0762
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0033
 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):  0.0337 Pa (0.000253 mm Hg)
  Log Koa (Koawin est  ): 9.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89E-005 
       Octanol/air (Koa) model:  0.00212 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0032 
       Mackay model           :  0.00706 
       Octanol/air (Koa) model:  0.145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8770 E-12 cm3/molecule-sec
      Half-Life =     0.901 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.807 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00513 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  249.5
      Log Koc:  2.397 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.930 (BCF = 8.519)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.287E+006  hours   (9.527E+004 days)
    Half-Life from Model Lake : 2.494E+007  hours   (1.039E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.00344         21.6         1000       
   Water     21              900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.0941          8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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