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Search term: MF = 'C_{7}H_{7}ClO_{3}'
ChemSpider 2D Image | MFCD00094041 | C7H7ClO3

MFCD00094041

  • Molecular FormulaC7H7ClO3
  • Average mass174.582 Da
  • Monoisotopic mass174.008377 Da
  • ChemSpider ID3810816

More details:

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

2-Furylmethyl chloroacetate [ACD/IUPAC Name]
2-Furylmethyl-chloracetat [German] [ACD/IUPAC Name]
51618-39-4 [RN]
Acetic acid, 2-chloro-, 2-furanylmethyl ester [ACD/Index Name]
Chloroacétate de 2-furylméthyle [French] [ACD/IUPAC Name]
FURFURYL 2-CHLOROACETATE
MFCD00094041
FURFURYL-2-CHLOROACETATE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 223.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.0±3.0 kJ/mol
Flash Point: 88.8±21.8 °C
Index of Refraction: 1.489
Molar Refractivity: 39.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.30
ACD/KOC (pH 5.5): 184.73
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.30
ACD/KOC (pH 7.4): 184.73
Polar Surface Area: 39 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 136.4±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.066  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2048
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3349.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.403E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -3.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7272
   Biowin2 (Non-Linear Model)     :   0.9403
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7804  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7242  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5559
   Biowin6 (MITI Non-Linear Model):   0.4895
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7256
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.35 Pa (0.0626 mm Hg)
  Log Koa (Koawin est  ): 5.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E-007 
       Octanol/air (Koa) model:  6.04E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.3E-005 
       Mackay model           :  2.88E-005 
       Octanol/air (Koa) model:  4.83E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.6804 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.262 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.09E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.1
      Log Koc:  2.146 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.673E+002  L/mol-sec
  Kb Half-Life at pH 8:       1.151  hours  
  Kb Half-Life at pH 7:      11.510  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.613 (BCF = 4.098)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      156.7  hours   (6.529 days)
    Half-Life from Model Lake :       1820  hours   (75.84 days)

 Removal In Wastewater Treatment:
    Total removal:               2.32  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  percent
    Total to Air:                0.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.329           2.52         1000       
   Water     35.9            360          1000       
   Soil      63.6            720          1000       
   Sediment  0.0967          3.24e+003    0          
     Persistence Time: 384 hr

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