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ChemSpider 2D Image | Methyl 2-(3-buten-1-yl)-5-(1-iodoethyl)-1-isopropyl-4,5-dihydro-1H-pyrrole-3-carboxylate | C15H24INO2

Methyl 2-(3-buten-1-yl)-5-(1-iodoethyl)-1-isopropyl-4,5-dihydro-1H-pyrrole-3-carboxylate

  • Molecular FormulaC15H24INO2
  • Average mass377.261 Da
  • Monoisotopic mass377.085175 Da
  • ChemSpider ID9211377

More details:






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

1H-Pyrrole-3-carboxylic acid, 2-(3-buten-1-yl)-4,5-dihydro-5-(1-iodoethyl)-1-(1-methylethyl)-, methyl ester [ACD/Index Name]
2-(3-Butén-1-yl)-5-(1-iodoéthyl)-1-isopropyl-4,5-dihydro-1H-pyrrole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 2-(3-buten-1-yl)-5-(1-iodoethyl)-1-isopropyl-4,5-dihydro-1H-pyrrole-3-carboxylate [ACD/IUPAC Name]
Methyl-2-(3-buten-1-yl)-5-(1-iodethyl)-1-isopropyl-4,5-dihydro-1H-pyrrol-3-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 391.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 190.3±27.9 °C
Index of Refraction: 1.536
Molar Refractivity: 86.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 9.14
ACD/KOC (pH 5.5): 48.32
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 113.68
ACD/KOC (pH 7.4): 600.77
Polar Surface Area: 30 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 278.9±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.3E-006  (Modified Grain method)
    Subcooled liquid VP: 7.85E-005 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):  4.368
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.567 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -5.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5369
   Biowin2 (Non-Linear Model)     :   0.3794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2509  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2444  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1015
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9661
 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):  0.0105 Pa (7.85E-005 mm Hg)
  Log Koa (Koawin est  ): 10.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000287 
       Octanol/air (Koa) model:  0.00685 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0102 
       Mackay model           :  0.0224 
       Octanol/air (Koa) model:  0.354 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.8912 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.607 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4924
      Log Koc:  3.692 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.901 (BCF = 796.3)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.714E+004  hours   (1131 days)
    Half-Life from Model Lake : 2.963E+005  hours   (1.234E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       0.0495          1.6          1000       
   Water     13.4            900          1000       
   Soil      71.5            1.8e+003     1000       
   Sediment  15.1            8.1e+003     0          
     Persistence Time: 1.34e+003 hr




                    

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