ChemSpider 2D Image | tert-Butyl 1-methyl-4-nitro-1H-pyrrole-2-carboxylate | C10H14N2O4

tert-Butyl 1-methyl-4-nitro-1H-pyrrole-2-carboxylate

  • Molecular FormulaC10H14N2O4
  • Average mass226.229 Da
  • Monoisotopic mass226.095352 Da
  • ChemSpider ID2038056

More details:






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

1H-Pyrrole-2-carboxylic acid, 1-methyl-4-nitro-, 1,1-dimethylethyl ester [ACD/Index Name]
1-Méthyl-4-nitro-1H-pyrrole-2-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl 1-methyl-4-nitro-1H-pyrrole-2-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-1-methyl-4-nitro-1H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
67974-08-7 [RN]
tert-Butyl 1-methyl-4-nitro-1H-pyrrole-2-carboxylate
1-(4-Nitrophenyl)piperidin-4-yl methanesulfonate
'67974-08-7
carboxylate [Wiki]
http:////www.amadischem.com/proen/475388/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC02566826 [DBID]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-18328]
    • Safety:

      20/21/22 Novochemy [NC-18328]
      20/21/36/37/39 Novochemy [NC-18328]
      GHS07; GHS09 Novochemy [NC-18328]
      H332; H403 Novochemy [NC-18328]
      P301+P310; P337+P313 Novochemy [NC-18328]
      Warning Novochemy [NC-18328]
      Xn Novochemy [NC-18328]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 330.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 153.5±22.3 °C
Index of Refraction: 1.530
Molar Refractivity: 57.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.24
ACD/KOC (pH 5.5): 614.77
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.24
ACD/KOC (pH 7.4): 614.77
Polar Surface Area: 77 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 41.6±7.0 dyne/cm
Molar Volume: 186.9±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000145  (Modified Grain method)
    Subcooled liquid VP: 0.000905 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):  106.9
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1059.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.038E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -6.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3251
   Biowin2 (Non-Linear Model)     :   0.4119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4577  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4885  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2809
   Biowin6 (MITI Non-Linear Model):   0.0375
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0495
 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):  0.121 Pa (0.000905 mm Hg)
  Log Koa (Koawin est  ): 8.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E-005 
       Octanol/air (Koa) model:  0.000144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000897 
       Mackay model           :  0.00199 
       Octanol/air (Koa) model:  0.0114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3996 E-12 cm3/molecule-sec
      Half-Life =     1.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.655 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  326.2
      Log Koc:  2.513 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.440E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.525  years  
  Kb Half-Life at pH 7:      15.247  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.180 (BCF = 15.13)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.658E+004  hours   (3191 days)
    Half-Life from Model Lake : 8.355E+005  hours   (3.481E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.0877          27.3         1000       
   Water     17.3            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  0.127           8.1e+003     0          
     Persistence Time: 1.53e+003 hr




                    

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