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Search term: 107650-06-6 (Found by approved synonym)
ChemSpider 2D Image | 4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-1,2-nonanediol | C9H7F13O2

4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-1,2-nonanediol

  • Molecular FormulaC9H7F13O2
  • Average mass394.130 Da
  • Monoisotopic mass394.023834 Da
  • ChemSpider ID478508

More details:

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

1,2-Nonanediol, 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro- [ACD/Index Name]
107650-06-6 [RN]
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluor-1,2-nonandiol [German] [ACD/IUPAC Name]
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-1,2-nonanediol [ACD/IUPAC Name]
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridécafluoro-1,2-nonanediol [French] [ACD/IUPAC Name]
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononane-1,2-diol
[107650-06-6] [RN]
1,1,2,3,3-Pentahydroperfluorononane-1,2-diol
1H,1H,2H,2H-perfluorononane-1,2-diol
1H,1H,2H,3H,3H-Perfluorononane-1,2-diol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00042262 [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: 210.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.0±6.0 kJ/mol
Flash Point: 81.2±27.3 °C
Index of Refraction: 1.323
Molar Refractivity: 48.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 258.59
ACD/KOC (pH 5.5): 1855.89
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 258.59
ACD/KOC (pH 7.4): 1855.89
Polar Surface Area: 40 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 20.0±3.0 dyne/cm
Molar Volume: 243.6±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00484  (Modified Grain method)
    Subcooled liquid VP: 0.00589 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1952
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12049 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.27E-003  atm-m3/mole
   Group Method:   4.45E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.286E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -0.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5627
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0746  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4964  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4740
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6834
 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):  0.785 Pa (0.00589 mm Hg)
  Log Koa (Koawin est  ): 5.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.82E-006 
       Octanol/air (Koa) model:  7.53E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000138 
       Mackay model           :  0.000306 
       Octanol/air (Koa) model:  6.03E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5941 E-12 cm3/molecule-sec
      Half-Life =     0.733 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.795 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000222 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1025
      Log Koc:  3.011 

 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 = 3.116 (BCF = 1305)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  0.00727 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.186  hours
    Half-Life from Model Lake :      190.3  hours   (7.93 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    61.49  percent
    Total to Air:               26.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.376           17.6         1000       
   Water     2.69            4.32e+003    1000       
   Soil      85              8.64e+003    1000       
   Sediment  11.9            3.89e+004    0          
     Persistence Time: 3.45e+003 hr

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