ChemSpider 2D Image | chimaphilin | C12H10O2

chimaphilin

  • Molecular FormulaC12H10O2
  • Average mass186.207 Da
  • Monoisotopic mass186.068085 Da
  • ChemSpider ID91448

More details:

Featured data source
The Merck Index Online

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

1,4-Naphthalenedione, 2,7-dimethyl- [ACD/Index Name]
2,7-Dimethyl-1,4-naphthalenedione
2,7-Dimethyl-1,4-naphthochinon [German] [ACD/IUPAC Name]
2,7-Dimethyl-1,4-naphthoquinone [ACD/IUPAC Name]
2,7-Diméthyl-1,4-naphtoquinone [French] [ACD/IUPAC Name]
482-70-2 [RN]
chimaphilin
1, 4-Naphthoquinone, 2,7-dimethyl-
1,4-Naphthalenedione, 2,7-dimethyl- (9CI)
1,4-Naphthoquinone, 2,7-dimethyl-
More...

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

U8Z086618U [DBID]
C10310 [DBID]
NCI60_003733 [DBID]
NSC 400245 [DBID]
NSC400245 [DBID]
UNII:U8Z086618U [DBID]
UNII-U8Z086618U [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 346.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 130.1±24.9 °C
Index of Refraction: 1.583
Molar Refractivity: 52.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 37.68
ACD/KOC (pH 5.5): 467.49
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.68
ACD/KOC (pH 7.4): 467.49
Polar Surface Area: 34 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 156.8±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.1E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000447 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):  227.7
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.613 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.716E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -6.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7272
   Biowin2 (Non-Linear Model)     :   0.5089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6679  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4661  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4664
   Biowin6 (MITI Non-Linear Model):   0.3852
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7589
 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):  0.0596 Pa (0.000447 mm Hg)
  Log Koa (Koawin est  ): 9.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.03E-005 
       Octanol/air (Koa) model:  0.00101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00181 
       Mackay model           :  0.00401 
       Octanol/air (Koa) model:  0.075 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8731 E-12 cm3/molecule-sec
      Half-Life =     0.831 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.971 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00291 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.98
      Log Koc:  1.633 

 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 = 0.582 (BCF = 3.816)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.343E+005  hours   (9762 days)
    Half-Life from Model Lake : 2.556E+006  hours   (1.065E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       0.0254          10.9         1000       
   Water     14.4            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.196           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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