ChemSpider 2D Image | (3,3,3-TRIFLUOROPROPYL)BENZENE | C9H9F3

(3,3,3-TRIFLUOROPROPYL)BENZENE

  • Molecular FormulaC9H9F3
  • Average mass174.163 Da
  • Monoisotopic mass174.065628 Da
  • ChemSpider ID167765

More details:

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

(3,3,3-TRIFLUOROPROPYL)BENZENE [ACD/IUPAC Name]
(3,3,3-Trifluoropropyl)benzène [French] [ACD/IUPAC Name]
(3,3,3-Trifluorpropyl)benzol [German] [ACD/IUPAC Name]
Benzene, (3,3,3-trifluoropropyl)- [ACD/Index Name]
(5E,8E,11E,14E,17E)-eicosa-5,8,11,14,17-pentaenoic acid
[1579-80-2] [RN]
1579-80-2 [RN]
19504-35-9 [RN]
2,4,5-Trifluorobenzylbromide
3,3,3-trifluoropropylbenzene
More...

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

MFCD00077616 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 151.5±40.0 °C at 760 mmHg
Vapour Pressure: 4.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.2±3.0 kJ/mol
Flash Point: 38.1±15.3 °C
Index of Refraction: 1.440
Molar Refractivity: 40.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 250.00
ACD/KOC (pH 5.5): 1811.54
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 250.00
ACD/KOC (pH 7.4): 1811.54
Polar Surface Area: 0 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 25.1±3.0 dyne/cm
Molar Volume: 155.1±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) =  3.94
    Log Kow (Exper. database match) =  3.31
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  154.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -37.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  87.56
       log Kow used: 3.31 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6907 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.25E-002  atm-m3/mole
   Group Method:   3.01E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.402E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (exp database)
  Log Kaw used:  0.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3270
   Biowin2 (Non-Linear Model)     :   0.0596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2485  (months      )
   Biowin4 (Primary Survey Model) :   3.2584  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2809
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4813
 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):  391 Pa (2.93 mm Hg)
  Log Koa (Koawin est  ): 2.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68E-009 
       Octanol/air (Koa) model:  1.49E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.77E-007 
       Mackay model           :  6.14E-007 
       Octanol/air (Koa) model:  1.19E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0755 E-12 cm3/molecule-sec
      Half-Life =     1.761 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.126 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.46E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3887
      Log Koc:  3.590 

 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 = 1.849 (BCF = 70.58)
       log Kow used: 3.31 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0301 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.372  hours
    Half-Life from Model Lake :      125.6  hours   (5.235 days)

 Removal In Wastewater Treatment:
    Total removal:              92.39  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     5.08  percent
    Total to Air:               87.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       18.6            42.3         1000       
   Water     48.1            1.44e+003    1000       
   Soil      30.7            2.88e+003    1000       
   Sediment  2.57            1.3e+004     0          
     Persistence Time: 175 hr

Click to predict properties on the Chemicalize site


Advertisement