ChemSpider 2D Image | 7,12-Dimethyl-1,2,3,4-tetrahydrotetraphene | C20H20

7,12-Dimethyl-1,2,3,4-tetrahydrotetraphene

  • Molecular FormulaC20H20
  • Average mass260.373 Da
  • Monoisotopic mass260.156494 Da
  • ChemSpider ID45116

More details:

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

7,12-Dimethyl-1,2,3,4-tetrahydrotetraphen [German] [ACD/IUPAC Name]
7,12-Dimethyl-1,2,3,4-tetrahydrotetraphene [ACD/IUPAC Name]
7,12-Diméthyl-1,2,3,4-tétrahydrotétraphène [French] [ACD/IUPAC Name]
Benz[a]anthracene, 1,2,3,4-tetrahydro-7,12-dimethyl- [ACD/Index Name]
1,2,3,4-tetrahydro-7,12-dimethylbenz(a)anthracene
1,2,3,4-tetrahydro-7,12-dimethylbenz[a]anthracene
1,2,3,4-TETRAHYDRO-7,12-DIMETHYLBENZO[A]ANTHRACENE
1,2,3,4-Tetrahydro-dmba
4-05-00-02449 [Beilstein]
67242-54-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 3317395 [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: 451.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 68.3±0.8 kJ/mol
Flash Point: 220.8±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) =  7.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-006  (Modified Grain method)
    Subcooled liquid VP: 1.7E-005 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):  0.01867
       log Kow used: 7.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0045432 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-004  atm-m3/mole
   Group Method:   6.29E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.331E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.08  (KowWin est)
  Log Kaw used:  -1.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7329
   Biowin2 (Non-Linear Model)     :   0.6143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4741  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3350  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1508
   Biowin6 (MITI Non-Linear Model):   0.0539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9898
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.4405
     BioHC Half-Life (days)     : 2757.2629

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00227 Pa (1.7E-005 mm Hg)
  Log Koa (Koawin est  ): 8.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00132 
       Octanol/air (Koa) model:  0.000164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0456 
       Mackay model           :  0.0957 
       Octanol/air (Koa) model:  0.013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.2997 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.682 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.493750 E-17 cm3/molecule-sec
      Half-Life =     0.121 Days (at 7E11 mol/cm3)
      Half-Life =      2.897 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0707 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.259E+005
      Log Koc:  5.513 

 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 = 4.703 (BCF = 5.045e+004)
       log Kow used: 7.08 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      151.8  hours   (6.327 days)
    Half-Life from Model Lake :       1792  hours   (74.66 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.0145          0.927        1000       
   Water     2.11            900          1000       
   Soil      28.7            1.8e+003     1000       
   Sediment  69.1            8.1e+003     0          
     Persistence Time: 3.02e+003 hr

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