ChemSpider 2D Image | 1,4,9,10-Tetrahydroanthracene | C14H14

1,4,9,10-Tetrahydroanthracene

  • Molecular FormulaC14H14
  • Average mass182.261 Da
  • Monoisotopic mass182.109543 Da
  • ChemSpider ID8361985

More details:

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

1,4,9,10-Tetrahydroanthracen [German] [ACD/IUPAC Name]
1,4,9,10-Tetrahydroanthracene [ACD/IUPAC Name]
1,4,9,10-Tétrahydroanthracène [French] [ACD/IUPAC Name]
5910-31-6 [RN]
Anthracene, 1,4,9,10-tetrahydro- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 307.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 52.7±0.8 kJ/mol
Flash Point: 138.0±16.5 °C
Index of Refraction: 1.612
Molar Refractivity: 59.1±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1526.05
ACD/KOC (pH 5.5): 6612.96
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1526.05
ACD/KOC (pH 7.4): 6612.96
Polar Surface Area: 0 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 41.5±5.0 dyne/cm
Molar Volume: 169.9±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00192  (Modified Grain method)
    Subcooled liquid VP: 0.00451 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):  3.389
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75738 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.359E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7701
   Biowin2 (Non-Linear Model)     :   0.8285
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6467  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4477  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1432
   Biowin6 (MITI Non-Linear Model):   0.1219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1763
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.8470
     BioHC Half-Life (days)     :  70.3014

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.601 Pa (0.00451 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.99E-006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00018 
       Mackay model           :  0.000399 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.8981 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.919 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00029 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.04E+004
      Log Koc:  4.310 

 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 = 3.087 (BCF = 1221)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  0.000136 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      7.195  hours
    Half-Life from Model Lake :      191.7  hours   (7.987 days)

 Removal In Wastewater Treatment:
    Total removal:              75.61  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.61  percent
    Total to Air:                1.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0516          1.01         1000       
   Water     9.79            900          1000       
   Soil      71.4            1.8e+003     1000       
   Sediment  18.8            8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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