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Search term: VOSLQIFOYWLTEL (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 3-(12,12,13,13,14,14,15,15,15-Nonafluoropentadecyl)-1,2-benzenediol | C21H27F9O2

3-(12,12,13,13,14,14,15,15,15-Nonafluoropentadecyl)-1,2-benzenediol

  • Molecular FormulaC21H27F9O2
  • Average mass482.423 Da
  • Monoisotopic mass482.186737 Da
  • ChemSpider ID111636

More details:






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

1,2-Benzenediol, 3-(12,12,13,13,14,14,15,15,15-nonafluoropentadecyl)- [ACD/Index Name]
3-(12,12,13,13,14,14,15,15,15-Nonafluoropentadecyl)-1,2-benzenediol [ACD/IUPAC Name]
3-(12,12,13,13,14,14,15,15,15-Nonafluoropentadécyl)-1,2-benzènediol [French] [ACD/IUPAC Name]
3-(12,12,13,13,14,14,15,15,15-Nonafluorpentadecyl)-1,2-benzoldiol [German] [ACD/IUPAC Name]
131545-71-6 [RN]
3-(12,12,13,13,14,14,15,15,15-nonafluoropentadecyl)benzene-1,2-diol
3-(12,12,13,13,14,14,15,15,15-Nonafluoro-pentadecyl)-benzene-1,2-diol
3-Nfpc

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 425.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 211.1±27.3 °C
Index of Refraction: 1.441
Molar Refractivity: 101.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 8.56
ACD/LogD (pH 5.5): 7.61
ACD/BCF (pH 5.5): 358548.41
ACD/KOC (pH 5.5): 329238.34
ACD/LogD (pH 7.4): 7.61
ACD/BCF (pH 7.4): 356749.13
ACD/KOC (pH 7.4): 327586.16
Polar Surface Area: 40 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 30.1±3.0 dyne/cm
Molar Volume: 382.9±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) =  10.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-008  (Modified Grain method)
    Subcooled liquid VP: 6.46E-007 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):  5.682e-006
       log Kow used: 10.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4726e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-006  atm-m3/mole
   Group Method:   1.02E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.240E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.30  (KowWin est)
  Log Kaw used:  -4.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2680
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0216  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4278  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2277
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1533
 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):  8.61E-005 Pa (6.46E-007 mm Hg)
  Log Koa (Koawin est  ): 14.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0348 
       Octanol/air (Koa) model:  72.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.557 
       Mackay model           :  0.736 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.1781 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.803 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.647 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.587E+008
      Log Koc:  8.413 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      128.3  hours   (5.347 days)
    Half-Life from Model Lake :       1584  hours   (66 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0138          3.61         1000       
   Water     0.733           4.32e+003    1000       
   Soil      40.6            8.64e+003    1000       
   Sediment  58.6            3.89e+004    0          
     Persistence Time: 1.1e+004 hr




                    

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