ChemSpider 2D Image | Ethyl 4-(2-chloro-6-fluorobenzyl)-4H-furo[3,2-b]pyrrole-5-carboxylate | C16H13ClFNO3

Ethyl 4-(2-chloro-6-fluorobenzyl)-4H-furo[3,2-b]pyrrole-5-carboxylate

  • Molecular FormulaC16H13ClFNO3
  • Average mass321.731 Da
  • Monoisotopic mass321.056793 Da
  • ChemSpider ID1189429

More details:

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

4-(2-Chloro-6-fluorobenzyl)-4H-furo[3,2-b]pyrrole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4-(2-Chloro-6-fluoro-benzyl)-4H-furo[3,2-b]pyrrole-5-carboxylic acid ethyl ester
4H-Furo[3,2-b]pyrrole-5-carboxylic acid, 4-[(2-chloro-6-fluorophenyl)methyl]-, ethyl ester [ACD/Index Name]
Ethyl 4-(2-chloro-6-fluorobenzyl)-4H-furo[3,2-b]pyrrole-5-carboxylate [ACD/IUPAC Name]
Ethyl-4-(2-chlor-6-fluorbenzyl)-4H-furo[3,2-b]pyrrol-5-carboxylat [German] [ACD/IUPAC Name]

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

ASN 08222001 [DBID]
MLS000529113 [DBID]
SMR000121588 [DBID]
ZINC01337833 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 436.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 217.7±28.7 °C
Index of Refraction: 1.595
Molar Refractivity: 80.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 784.07
ACD/KOC (pH 5.5): 4105.64
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 784.07
ACD/KOC (pH 7.4): 4105.64
Polar Surface Area: 44 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 43.1±7.0 dyne/cm
Molar Volume: 237.1±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-007  (Modified Grain method)
    Subcooled liquid VP: 7.99E-006 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):  0.6587
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2668 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.584E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -6.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2239
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0148  (months      )
   Biowin4 (Primary Survey Model) :   3.4606  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1657
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0278
 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):  0.00107 Pa (7.99E-006 mm Hg)
  Log Koa (Koawin est  ): 11.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00282 
       Octanol/air (Koa) model:  0.0376 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0923 
       Mackay model           :  0.184 
       Octanol/air (Koa) model:  0.75 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5983 E-12 cm3/molecule-sec
      Half-Life =     1.408 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.075E+004
      Log Koc:  4.958 

 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 = 3.035 (BCF = 1084)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.294E+004  hours   (3872 days)
    Half-Life from Model Lake : 1.014E+006  hours   (4.225E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.0457          33.8         1000       
   Water     6.98            1.44e+003    1000       
   Soil      77.7            2.88e+003    1000       
   Sediment  15.3            1.3e+004     0          
     Persistence Time: 3.17e+003 hr

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