ChemSpider 2D Image | Ethyl 4-iodo-1,3,5-trimethyl-1H-pyrrole-2-carboxylate | C10H14INO2

Ethyl 4-iodo-1,3,5-trimethyl-1H-pyrrole-2-carboxylate

  • Molecular FormulaC10H14INO2
  • Average mass307.128 Da
  • Monoisotopic mass307.006927 Da
  • ChemSpider ID2111450

More details:

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

1H-Pyrrole-2-carboxylic acid, 4-iodo-1,3,5-trimethyl-, ethyl ester [ACD/Index Name]
4-Iodo-1,3,5-triméthyl-1H-pyrrole-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-iodo-1,3,5-trimethyl-1H-pyrrole-2-carboxylate [ACD/IUPAC Name]
Ethyl-4-iod-1,3,5-trimethyl-1H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
76073-50-2 [RN]

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

CBDivE_014416 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 346.3±42.0 °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: 163.3±27.9 °C
Index of Refraction: 1.577
Molar Refractivity: 64.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 495.09
ACD/KOC (pH 5.5): 2954.31
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 495.09
ACD/KOC (pH 7.4): 2954.31
Polar Surface Area: 31 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 36.8±7.0 dyne/cm
Molar Volume: 193.8±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000126  (Modified Grain method)
    Subcooled liquid VP: 0.000667 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):  4.162
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.569 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.223E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -4.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1262
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4660  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3694  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1087
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1312
 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):  0.0889 Pa (0.000667 mm Hg)
  Log Koa (Koawin est  ): 8.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37E-005 
       Octanol/air (Koa) model:  0.000132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00122 
       Mackay model           :  0.00269 
       Octanol/air (Koa) model:  0.0104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.3501 E-12 cm3/molecule-sec
      Half-Life =     0.377 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  591.4
      Log Koc:  2.772 

 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 = 2.391 (BCF = 246)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2199  hours   (91.62 days)
    Half-Life from Model Lake : 2.414E+004  hours   (1006 days)

 Removal In Wastewater Treatment:
    Total removal:              30.54  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.315           9.06         1000       
   Water     16.5            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  3.98            8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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