ChemSpider 2D Image | 2-Chlorotetrahydrofuran | C4H7ClO

2-Chlorotetrahydrofuran

  • Molecular FormulaC4H7ClO
  • Average mass106.551 Da
  • Monoisotopic mass106.018539 Da
  • ChemSpider ID155569

More details:

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

13369-70-5 [RN]
2-Chlorotetrahydrofuran [ACD/IUPAC Name]
2-Chlorotétrahydrofurane [French] [ACD/IUPAC Name]
2-Chlortetrahydrofuran [German] [ACD/IUPAC Name]
Furan, 2-chlorotetrahydro- [ACD/Index Name]
2-chlorooxolane
4-Benzyl-2-methylmorpholine [ACD/IUPAC Name]
FURAN,2-CHLOROTETRAHYDRO-
α-Chlorotetrahydrofuran

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

Density: 1.1±0.1 g/cm3
Boiling Point: 130.2±33.0 °C at 760 mmHg
Vapour Pressure: 12.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.3±3.0 kJ/mol
Flash Point: 41.9±19.4 °C
Index of Refraction: 1.446
Molar Refractivity: 25.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.28
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 2.30
ACD/KOC (pH 5.5): 63.24
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 2.30
ACD/KOC (pH 7.4): 63.24
Polar Surface Area: 9 Å2
Polarizability: 9.9±0.5 10-24cm3
Surface Tension: 28.7±5.0 dyne/cm
Molar Volume: 94.1±5.0 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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  114.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -58.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  20.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.241e+004
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55354 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.282E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -2.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2381
   Biowin2 (Non-Linear Model)     :   0.0222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7819  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4693
   Biowin6 (MITI Non-Linear Model):   0.3282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2436
 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):  2.53E+003 Pa (19 mm Hg)
  Log Koa (Koawin est  ): 4.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-009 
       Octanol/air (Koa) model:  2.67E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.28E-008 
       Mackay model           :  9.47E-008 
       Octanol/air (Koa) model:  2.13E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1133 E-12 cm3/molecule-sec
      Half-Life =     1.504 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.044 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.88E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.906
      Log Koc:  0.898 

 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 = 0.160 (BCF = 1.447)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       21.4  hours
    Half-Life from Model Lake :        320  hours   (13.33 days)

 Removal In Wastewater Treatment:
    Total removal:               3.48  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                1.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.54            36.1         1000       
   Water     42.3            360          1000       
   Soil      53              720          1000       
   Sediment  0.0872          3.24e+003    0          
     Persistence Time: 325 hr

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