ChemSpider 2D Image | Methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate | C8H11NO2

Methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate

  • Molecular FormulaC8H11NO2
  • Average mass153.178 Da
  • Monoisotopic mass153.078979 Da
  • ChemSpider ID515258

More details:

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

1H-Pyrrole-3-carboxylic acid, 2,5-dimethyl-, methyl ester [ACD/Index Name]
2,5-Diméthyl-1H-pyrrole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
69687-80-5 [RN]
Methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate [ACD/IUPAC Name]
Methyl-2,5-dimethyl-1H-pyrrol-3-carboxylat [German] [ACD/IUPAC Name]
[69687-80-5] [RN]
174223-29-1 [RN]
1H-Pyrrole-3-carboxylic acid, 2,5-dimethyl-, methyl ester (9CI)
2,5-dimethyl-1H-pyrrole-3-carboxylic acid methyl ester
2,5-Dimethyl-3-(methoxycarbonyl)-1H-pyrrole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
Maybridge1_008495 [DBID]
ZINC00113271 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 294.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.4±3.0 kJ/mol
Flash Point: 131.8±25.9 °C
Index of Refraction: 1.521
Molar Refractivity: 42.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.02
ACD/KOC (pH 5.5): 286.61
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.02
ACD/KOC (pH 7.4): 286.61
Polar Surface Area: 42 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 138.2±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0145  (Modified Grain method)
    Subcooled liquid VP: 0.0233 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):  2097
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5520.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.12E-008  atm-m3/mole
   Group Method:   4.99E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.394E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -5.536  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9581
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8512  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7186  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6917
   Biowin6 (MITI Non-Linear Model):   0.7864
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0894
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.11 Pa (0.0233 mm Hg)
  Log Koa (Koawin est  ): 7.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E-007 
       Octanol/air (Koa) model:  5.45E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.49E-005 
       Mackay model           :  7.72E-005 
       Octanol/air (Koa) model:  0.000435 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.3493 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.61E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  112.6
      Log Koc:  2.051 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.693 (BCF = 4.927)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.452E+004  hours   (605.1 days)
    Half-Life from Model Lake : 1.585E+005  hours   (6606 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       0.273           3.28         1000       
   Water     31.6            360          1000       
   Soil      68              720          1000       
   Sediment  0.0928          3.24e+003    0          
     Persistence Time: 458 hr

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