ChemSpider 2D Image | 6,12-Dimethylnaphtho[3,2,1-kl]xanthene | C22H16O

6,12-Dimethylnaphtho[3,2,1-kl]xanthene

  • Molecular FormulaC22H16O
  • Average mass296.362 Da
  • Monoisotopic mass296.120117 Da
  • ChemSpider ID59153

More details:

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

6,12-Dimethylnaphtho[3,2,1-kl]xanthen [German] [ACD/IUPAC Name]
6,12-Dimethylnaphtho[3,2,1-kl]xanthene [ACD/IUPAC Name]
6,12-Diméthylnaphto[3,2,1-kl]xanthène [French] [ACD/IUPAC Name]
Naphtho[3,2,1-kl]xanthene, 6,12-dimethyl- [ACD/Index Name]
81-37-8 [RN]
C.I. Solvent Green 4

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

Density: 1.2±0.1 g/cm3
Boiling Point: 509.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 264.3±21.7 °C
Index of Refraction: 1.733
Molar Refractivity: 96.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.31
ACD/LogD (pH 5.5): 6.90
ACD/BCF (pH 5.5): 103758.38
ACD/KOC (pH 5.5): 135533.95
ACD/LogD (pH 7.4): 6.90
ACD/BCF (pH 7.4): 103758.38
ACD/KOC (pH 7.4): 135533.95
Polar Surface Area: 9 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 240.2±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) =  7.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-009  (Modified Grain method)
    Subcooled liquid VP: 1.78E-007 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):  0.000397
       log Kow used: 7.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00010932 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-007  atm-m3/mole
   Group Method:   5.60E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.251E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.50  (KowWin est)
  Log Kaw used:  -4.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8477
   Biowin2 (Non-Linear Model)     :   0.9005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3364  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1908
   Biowin6 (MITI Non-Linear Model):   0.0526
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6837
 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):  2.37E-005 Pa (1.78E-007 mm Hg)
  Log Koa (Koawin est  ): 12.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.126 
       Octanol/air (Koa) model:  0.398 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.82 
       Mackay model           :  0.91 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.7871 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.865 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.886E+006
      Log Koc:  6.589 

 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 = 4.131 (BCF = 1.351e+004)
       log Kow used: 7.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1802  hours   (75.07 days)
    Half-Life from Model Lake :  1.98E+004  hours   (824.9 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0183          1.26         1000       
   Water     1.96            900          1000       
   Soil      29              1.8e+003     1000       
   Sediment  69.1            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

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