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Search term: YHUGRZOJDNHSJC-UHFFFAOYAZ (Found by InChIKey (full match))
ChemSpider 2D Image | 7,12-Dimethyl-8,9,10,11-tetrahydrotetraphene | C20H20

7,12-Dimethyl-8,9,10,11-tetrahydrotetraphene

  • Molecular FormulaC20H20
  • Average mass260.373 Da
  • Monoisotopic mass260.156494 Da
  • ChemSpider ID30555

More details:

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

25486-91-3 [RN]
7,12-Dimethyl-8,9,10,11-tetrahydrobenz(a)anthracene
7,12-Dimethyl-8,9,10,11-tetrahydrotetraphen [German] [ACD/IUPAC Name]
7,12-Dimethyl-8,9,10,11-tetrahydrotetraphene [ACD/IUPAC Name]
7,12-Diméthyl-8,9,10,11-tétrahydrotétraphène [French] [ACD/IUPAC Name]
Benz[a]anthracene, 8,9,10,11-tetrahydro-7,12-dimethyl- [ACD/Index Name]
8,9,10,11-Tetrahydro-7,12-dimethylbenz(a)anthracene
8,9,10,11-TETRAHYDRO-7,12-DIMETHYLBENZ[A]ANTHRACENE
Benz(a)anthracene, 8,9,10,11-tetrahydro-7,12-dimethyl-
BENZ[A]ANTHRACENE,8,9,10,11-TETRAHYDRO-7,12-DIMETHYL-

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

A2R6XD4Y5Q [DBID]
BRN 2453948 [DBID]
CCRIS 1876 [DBID]
UNII:A2R6XD4Y5Q [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: 446.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 67.8±0.8 kJ/mol
Flash Point: 217.9±21.4 °C
Index of Refraction: 1.668
Molar Refractivity: 88.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.28
ACD/LogD (pH 5.5): 6.58
ACD/BCF (pH 5.5): 58664.57
ACD/KOC (pH 5.5): 90112.47
ACD/LogD (pH 7.4): 6.58
ACD/BCF (pH 7.4): 58664.57
ACD/KOC (pH 7.4): 90112.47
Polar Surface Area: 0 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 237.0±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) =  7.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-007  (Modified Grain method)
    Subcooled liquid VP: 6.53E-006 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):  0.0007639
       log Kow used: 7.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0023128 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.92E-005  atm-m3/mole
   Group Method:   9.30E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.754E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.40  (KowWin est)
  Log Kaw used:  -2.616  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8423
   Biowin2 (Non-Linear Model)     :   0.8348
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3244  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1979  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0022
   Biowin6 (MITI Non-Linear Model):   0.0313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9636
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.2285
     BioHC Half-Life (days)     : 1692.5117

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000871 Pa (6.53E-006 mm Hg)
  Log Koa (Koawin est  ): 10.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00345 
       Octanol/air (Koa) model:  0.00255 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.111 
       Mackay model           :  0.216 
       Octanol/air (Koa) model:  0.169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.3414 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.977 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.588E+005
      Log Koc:  5.819 

 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 = 4.257 (BCF = 1.805e+004)
       log Kow used: 7.40 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      103.2  hours   (4.301 days)
    Half-Life from Model Lake :       1261  hours   (52.56 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.0294          1.95         1000       
   Water     2               900          1000       
   Soil      28.5            1.8e+003     1000       
   Sediment  69.5            8.1e+003     0          
     Persistence Time: 3.07e+003 hr

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