Found 24 results

Search term: MF = 'C_{34}H_{22}O_{4}'
ChemSpider 2D Image | (7R,8R)-7,8-Dihydrobenzo[pqr]tetraphene-7,8-diyl dibenzoate | C34H22O4

(7R,8R)-7,8-Dihydrobenzo[pqr]tetraphene-7,8-diyl dibenzoate

  • Molecular FormulaC34H22O4
  • Average mass494.536 Da
  • Monoisotopic mass494.151794 Da
  • ChemSpider ID13076810

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(7R,8R)-7,8-Dihydrobenzo[pqr]tetraphen-7,8-diyl-dibenzoat [German] [ACD/IUPAC Name]
(7R,8R)-7,8-Dihydrobenzo[pqr]tetraphene-7,8-diyl dibenzoate [ACD/IUPAC Name]
Benzo[a]pyrene-7,8-diol, 7,8-dihydro-, dibenzoate, (7R,8R)- [ACD/Index Name]
Dibenzoate de (7R,8R)-7,8-dihydrobenzo[pqr]tétraphène-7,8-diyle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 692.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.4±3.0 kJ/mol
Flash Point: 358.3±29.9 °C
Index of Refraction: 1.772
Molar Refractivity: 150.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 9.21
ACD/LogD (pH 5.5): 8.47
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 964806.75
ACD/LogD (pH 7.4): 8.47
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 964806.75
Polar Surface Area: 53 Å2
Polarizability: 59.6±0.5 10-24cm3
Surface Tension: 69.0±5.0 dyne/cm
Molar Volume: 361.3±5.0 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) =  8.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.52E-015  (Modified Grain method)
    Subcooled liquid VP: 4.42E-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):  3.148e-006
       log Kow used: 8.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2979e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.21E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.348E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.53  (KowWin est)
  Log Kaw used:  -10.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4593
   Biowin2 (Non-Linear Model)     :   0.0816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6314  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8997  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0913
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1761
 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):  5.89E-010 Pa (4.42E-012 mm Hg)
  Log Koa (Koawin est  ): 19.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.09E+003 
       Octanol/air (Koa) model:  2.82E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.0181 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.873 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  8.562E+007
      Log Koc:  7.933 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.013E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.091  years  
  Kb Half-Life at pH 7:      10.908  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.718 (BCF = 522.7)
       log Kow used: 8.53 (estimated)

 Volatilization from Water:
    Henry LC:  7.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.806E+009  hours   (7.524E+007 days)
    Half-Life from Model Lake :  1.97E+010  hours   (8.208E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00391         0.935        1000       
   Water     0.743           4.32e+003    1000       
   Soil      40.1            8.64e+003    1000       
   Sediment  59.2            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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