ChemSpider 2D Image | 5-(2,5-Dichlorophenyl)-2-furoic acid | C11H6Cl2O3

5-(2,5-Dichlorophenyl)-2-furoic acid

  • Molecular FormulaC11H6Cl2O3
  • Average mass257.069 Da
  • Monoisotopic mass255.969406 Da
  • ChemSpider ID643389

More details:

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

186830-98-8 [RN]
2-Furancarboxylic acid, 5-(2,5-dichlorophenyl)- [ACD/Index Name]
5-(2,5-Dichlorophenyl)-2-furoic acid [ACD/IUPAC Name]
5-(2,5-dichlorophenyl)furan-2-carboxylic acid
5-(2,5-Dichlorphenyl)-2-furoesäure [German] [ACD/IUPAC Name]
Acide 5-(2,5-dichlorophényl)-2-furoïque [French] [ACD/IUPAC Name]
MFCD02213561 [MDL number]
(3aS,5R,6S,6aS)-6-hydroxy-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid
[186830-98-8] [RN]
2evm
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

588911_ALDRICH [DBID]
BIM-0040793.P001 [DBID]
CBMicro_040669 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 402.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 197.1±28.7 °C
Index of Refraction: 1.604
Molar Refractivity: 59.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.66
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.48
Polar Surface Area: 50 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 173.9±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-006  (Modified Grain method)
    Subcooled liquid VP: 1.98E-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):  7.523
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3475 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.440E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -6.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4372
   Biowin2 (Non-Linear Model)     :   0.0953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3057  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1539  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3777
   Biowin6 (MITI Non-Linear Model):   0.0921
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1800
 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):  0.00264 Pa (1.98E-005 mm Hg)
  Log Koa (Koawin est  ): 10.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00114 
       Octanol/air (Koa) model:  0.0148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0394 
       Mackay model           :  0.0833 
       Octanol/air (Koa) model:  0.541 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8859 E-12 cm3/molecule-sec
      Half-Life =     0.719 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0614 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  794.8
      Log Koc:  2.900 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.059E+005  hours   (8578 days)
    Half-Life from Model Lake : 2.246E+006  hours   (9.358E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       0.0322          17.2         1000       
   Water     11.2            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  2.97            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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