ChemSpider 2D Image | prifelone | C19H24O2S

prifelone

  • Molecular FormulaC19H24O2S
  • Average mass316.458 Da
  • Monoisotopic mass316.149689 Da
  • ChemSpider ID64794

More details:

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

(3,5-Di-tert-butyl-4-hydroxyphenyl)(2-thienyl)methanone
[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]-2-thienylmethanone
[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl](2-thienyl)methanon [German] [ACD/IUPAC Name]
[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl](2-thienyl)methanone [ACD/IUPAC Name]
[4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)phényl](2-thiényl)méthanone [French] [ACD/IUPAC Name]
69425-13-4 [RN]
Methanone, [3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-2-thienyl- [ACD/Index Name]
prifelona [Spanish] [INN]
prifelone [INN] [USAN]
prifélone [French] [INN]
More...

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

0414BW860U [DBID]
6158 [DBID]
S 16820 [DBID]
BRN 3620438 [DBID]
R 830 [DBID]
R-830 [DBID]
S-16820 [DBID]
UNII:0414BW860U [DBID]
UNII-0414BW860U [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: 422.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 209.0±28.7 °C
Index of Refraction: 1.558
Molar Refractivity: 93.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 5.69
ACD/BCF (pH 5.5): 12329.43
ACD/KOC (pH 5.5): 29464.48
ACD/LogD (pH 7.4): 5.55
ACD/BCF (pH 7.4): 8987.48
ACD/KOC (pH 7.4): 21478.01
Polar Surface Area: 66 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 288.8±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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-008  (Modified Grain method)
    Subcooled liquid VP: 6.99E-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):  0.8184
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4586 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.32E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.043E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -7.524  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3517
   Biowin2 (Non-Linear Model)     :   0.0113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1095  (months      )
   Biowin4 (Primary Survey Model) :   3.1017  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1314
   Biowin6 (MITI Non-Linear Model):   0.0225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0981
 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):  9.32E-005 Pa (6.99E-007 mm Hg)
  Log Koa (Koawin est  ): 12.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0322 
       Octanol/air (Koa) model:  2.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.538 
       Mackay model           :  0.72 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5774 E-12 cm3/molecule-sec
      Half-Life =     0.850 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.205 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.629 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.021E+004
      Log Koc:  4.701 

 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 = 2.211 (BCF = 162.6)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  7.32E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.423E+006  hours   (5.929E+004 days)
    Half-Life from Model Lake : 1.552E+007  hours   (6.468E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  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       0.00573         20.4         1000       
   Water     4.25            1.44e+003    1000       
   Soil      62              2.88e+003    1000       
   Sediment  33.7            1.3e+004     0          
     Persistence Time: 4.18e+003 hr

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