ChemSpider 2D Image | Isopropyl 5-(chloromethyl)-2-furoate | C9H11ClO3

Isopropyl 5-(chloromethyl)-2-furoate

  • Molecular FormulaC9H11ClO3
  • Average mass202.635 Da
  • Monoisotopic mass202.039673 Da
  • ChemSpider ID1787802

More details:

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

2-Furancarboxylic acid, 5-(chloromethyl)-, 1-methylethyl ester [ACD/Index Name]
5-(Chlorométhyl)-2-furoate d'isopropyle [French] [ACD/IUPAC Name]
5-Chloromethyl-furan-2-carboxylic acid isopropyl ester
90416-47-0 [RN]
Isopropyl 5-(chloromethyl)-2-furoate [ACD/IUPAC Name]
Isopropyl-5-(chlormethyl)-2-furoat [German] [ACD/IUPAC Name]
propan-2-yl 5-(chloromethyl)furan-2-carboxylate
2-Furancarboxylic acid,5-(chloromethyl)-, 1-methylethyl ester
5-chloromethylfuran-2-carboxylic acid isopropyl ester

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

ZINC03277982 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 289.8±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.9±3.0 kJ/mol
    Flash Point: 129.1±24.6 °C
    Index of Refraction: 1.488
    Molar Refractivity: 49.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 45.26
    ACD/KOC (pH 5.5): 533.05
    ACD/LogD (pH 7.4): 2.48
    ACD/BCF (pH 7.4): 45.26
    ACD/KOC (pH 7.4): 533.05
    Polar Surface Area: 39 Å2
    Polarizability: 19.5±0.5 10-24cm3
    Surface Tension: 35.6±3.0 dyne/cm
    Molar Volume: 171.2±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) =  2.66
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  257.98  (Adapted Stein & Brown method)
        Melting Pt (deg C):  40.26  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0128  (Modified Grain method)
        Subcooled liquid VP: 0.0176 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):  226.8
           log Kow used: 2.66 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  752.27 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Benzyl Halides
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.37E-005  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.505E-005 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.66  (KowWin est)
      Log Kaw used:  -3.014  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.674
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7139
       Biowin2 (Non-Linear Model)     :   0.9136
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7184  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6837  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3650
       Biowin6 (MITI Non-Linear Model):   0.1881
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4701
     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):  2.35 Pa (0.0176 mm Hg)
      Log Koa (Koawin est  ): 5.674
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.28E-006 
           Octanol/air (Koa) model:  1.16E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  4.62E-005 
           Mackay model           :  0.000102 
           Octanol/air (Koa) model:  9.27E-006 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  41.8698 E-12 cm3/molecule-sec
          Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.065 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 7.42E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  375.1
          Log Koc:  2.574 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  7.437E-002  L/mol-sec
      Kb Half-Life at pH 8:     107.865  days   
      Kb Half-Life at pH 7:       2.953  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.348 (BCF = 22.3)
           log Kow used: 2.66 (estimated)
     Volatilization from Water:
        Henry LC:  2.37E-005 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      36.62  hours   (1.526 days)
        Half-Life from Model Lake :      518.8  hours   (21.62 days)
     Removal In Wastewater Treatment:
        Total removal:               4.88  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.51  percent
        Total to Air:                1.27  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.354           6.13         1000       
       Water     20.6            900          1000       
       Soil      78.8            1.8e+003     1000       
       Sediment  0.229           8.1e+003     0          
         Persistence Time: 906 hr

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