ChemSpider 2D Image | (12-Methyl-7-tetraphenyl)methyl hydrogen sulfate | C20H16O4S

(12-Methyl-7-tetraphenyl)methyl hydrogen sulfate

  • Molecular FormulaC20H16O4S
  • Average mass352.404 Da
  • Monoisotopic mass352.076935 Da
  • ChemSpider ID49327

More details:

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

(12-Methyl-7-tetraphenyl)methyl hydrogen sulfate [ACD/IUPAC Name]
(12-Methyl-7-tetraphenyl)methylhydrogensulfat [German] [ACD/IUPAC Name]
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate
80733-96-6 [RN]
Benz(a)anthracene-7-methanol, 12-methyl-, hydrogen sulfate
Benz[a]anthracene-7-methanol, 12-methyl-, 7-(hydrogen sulfate)
Benz[a]anthracene-7-methanol, 12-methyl-, hydrogen sulfate [ACD/Index Name]
Hydrogénosulfate de (12-méthyl-7-tétraphényl)méthyle [French] [ACD/IUPAC Name]
(12-methyltetraphen-7-yl)methoxysulfonic acid
[(12-methyltetraphen-7-yl)methoxy]sulfonic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.742
Molar Refractivity: 100.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.26
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.26
Polar Surface Area: 72 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 66.9±3.0 dyne/cm
Molar Volume: 249.3±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.89E-015  (Modified Grain method)
    Subcooled liquid VP: 1.42E-012 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):  1.879
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  241.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.454E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -10.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0229
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5462  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5685  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2683
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4973
 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):  1.89E-010 Pa (1.42E-012 mm Hg)
  Log Koa (Koawin est  ): 13.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E+004 
       Octanol/air (Koa) model:  5.62 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.5586 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.820 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.203E+006
      Log Koc:  6.080 

 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: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.631E+009  hours   (6.795E+007 days)
    Half-Life from Model Lake : 1.779E+010  hours   (7.412E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.0211          1.64         1000       
   Water     11.5            4.32e+003    1000       
   Soil      88.3            8.64e+003    1000       
   Sediment  0.198           3.89e+004    0          
     Persistence Time: 3.39e+003 hr

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