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Search term: NOPJRYAFUXTDLX (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 1-Methoxyheptafluoropropane | C4H3F7O

1-Methoxyheptafluoropropane

  • Molecular FormulaC4H3F7O
  • Average mass200.055 Da
  • Monoisotopic mass200.007217 Da
  • ChemSpider ID2055318

More details:

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

1,1,1,2,2,3,3-Heptafluor-3-methoxypropan [German] [ACD/IUPAC Name]
1,1,1,2,2,3,3-Heptafluoro-3-methoxypropane [ACD/IUPAC Name]
1,1,1,2,2,3,3-Heptafluoro-3-méthoxypropane [French] [ACD/IUPAC Name]
1-Methoxyheptafluoropropane
375-03-1 [RN]
Heptafluoro-1-methoxypropane
Heptafluoropropyl methyl ether
Methyl perfluoropropyl ether
Novec(TM) 7000 Engineered Fluid
Propane, 1,1,1,2,2,3,3-heptafluoro-3-methoxy- [ACD/Index Name]
More...

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

MFCD01320779 [DBID]
ZINC02379384 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 8.7±40.0 °C at 760 mmHg
Vapour Pressure: 1347.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 24.6±3.0 kJ/mol
Flash Point: -36.6±23.2 °C
Index of Refraction: 1.267
Molar Refractivity: 23.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 84.92
ACD/KOC (pH 5.5): 836.39
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 84.92
ACD/KOC (pH 7.4): 836.39
Polar Surface Area: 9 Å2
Polarizability: 9.3±0.5 10-24cm3
Surface Tension: 12.7±3.0 dyne/cm
Molar Volume: 139.2±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -5.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -110.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E+003  (Mean VP of Antoine & Grain methods)
    VP  (exp database):  5.66E+02 mm Hg at 27 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  128.4
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  174.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.558E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  0.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5833
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8112  (months      )
   Biowin4 (Primary Survey Model) :   2.9681  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3757
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1692
 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):  7.55E+004 Pa (566 mm Hg)
  Log Koa (Koawin est  ): 2.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98E-011 
       Octanol/air (Koa) model:  2.93E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.44E-009 
       Mackay model           :  3.18E-009 
       Octanol/air (Koa) model:  2.34E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0272 E-12 cm3/molecule-sec
      Half-Life =   393.235 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.31E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  112.2
      Log Koc:  2.050 

 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 = 1.583 (BCF = 38.28)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  0.187 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.448  hours
    Half-Life from Model Lake :      134.4  hours   (5.6 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.65  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     2.36  percent
    Total to Air:               96.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       49.1            2.18e+004    1000       
   Water     47.2            1.44e+003    1000       
   Soil      2.66            2.88e+003    1000       
   Sediment  1.08            1.3e+004     0          
     Persistence Time: 178 hr

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