ChemSpider 2D Image | 1-Chloro-1,1,3,3,3-pentafluoro-2-propanol | C3H2ClF5O

1-Chloro-1,1,3,3,3-pentafluoro-2-propanol

  • Molecular FormulaC3H2ClF5O
  • Average mass184.492 Da
  • Monoisotopic mass183.971436 Da
  • ChemSpider ID230548

More details:

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

1-Chlor-1,1,3,3,3-pentafluor-2-propanol [German] [ACD/IUPAC Name]
1-Chloro-1,1,3,3,3-pentafluoro-2-propanol [ACD/IUPAC Name]
1-Chloro-1,1,3,3,3-pentafluoro-2-propanol [French] [ACD/IUPAC Name]
1-CHLORO-1,1,3,3,3-PENTAFLUOROPROPAN-2-OL
2-Propanol, 1-chloro-1,1,3,3,3-pentafluoro- [ACD/Index Name]
1-Chloro-2-hydroxy-1,1,3,3,3-pentafluoropropane
24332-19-2 [RN]
2446-00-6 [RN]
MFCD00715671 [MDL number]

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

NCIOpen2_001656 [DBID]
NSC96338 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 110.3±35.0 °C at 760 mmHg
Vapour Pressure: 12.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 40.7±6.0 kJ/mol
Flash Point: 20.5±25.9 °C
Index of Refraction: 1.325
Molar Refractivity: 23.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.23
ACD/KOC (pH 5.5): 232.79
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.18
ACD/KOC (pH 7.4): 232.12
Polar Surface Area: 20 Å2
Polarizability: 9.1±0.5 10-24cm3
Surface Tension: 19.8±3.0 dyne/cm
Molar Volume: 114.7±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  68.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -69.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  96.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.036e+004
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2555.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.254E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -2.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0027
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0532  (months      )
   Biowin4 (Primary Survey Model) :   3.1826  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4293
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4541
 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):  1.25E+004 Pa (93.6 mm Hg)
  Log Koa (Koawin est  ): 4.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E-010 
       Octanol/air (Koa) model:  3.03E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.68E-009 
       Mackay model           :  1.92E-008 
       Octanol/air (Koa) model:  2.43E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1549 E-12 cm3/molecule-sec
      Half-Life =    69.031 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.4E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.58
      Log Koc:  1.313 

 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 = 0.394 (BCF = 2.479)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      16.65  hours
    Half-Life from Model Lake :      295.5  hours   (12.31 days)

 Removal In Wastewater Treatment:
    Total removal:               4.62  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                2.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.91            1.66e+003    1000       
   Water     42.3            1.44e+003    1000       
   Soil      48.7            2.88e+003    1000       
   Sediment  0.104           1.3e+004     0          
     Persistence Time: 598 hr

Click to predict properties on the Chemicalize site


Advertisement