ChemSpider 2D Image | 3-Isopropyl-7-methyl-8-(4-methyl-3-pentenyl)-1,2-naphthalenedione | C20H24O2

3-Isopropyl-7-methyl-8-(4-methyl-3-pentenyl)-1,2-naphthalenedione

  • Molecular FormulaC20H24O2
  • Average mass296.403 Da
  • Monoisotopic mass296.177643 Da
  • ChemSpider ID330717

More details:

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

1,2-Naphthalenedione, 7-methyl-3-(1-methylethyl)-8-(4-methyl-3-penten-1-yl)- [ACD/Index Name]
3-Isopropyl-7-méthyl-8-(4-méthyl-3-pentén-1-yl)-1,2-naphtalènedione [French] [ACD/IUPAC Name]
3-Isopropyl-7-methyl-8-(4-methyl-3-penten-1-yl)-1,2-naphthalenedione [ACD/IUPAC Name]
3-Isopropyl-7-methyl-8-(4-methyl-3-penten-1-yl)-1,2-naphthalindion [German] [ACD/IUPAC Name]
3-Isopropyl-7-methyl-8-(4-methyl-3-pentenyl)-1,2-naphthalenedione
7-methyl-8-(4-methylpent-3-en-1-yl)-3-(propan-2-yl)naphthalene-1,2-dione
102607-41-0 [RN]
3-Isopropyl-7-methyl-8-(4-methyl-pent-3-enyl)-[1,2]naphthoquinone
7-methyl-8-(4-methylpent-3-enyl)-3-propan-2-ylnaphthalene-1,2-dione
AC1L85D8
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS139345 [DBID]
AIDS-139345 [DBID]
NCI60_016773 [DBID]
NSC648341 [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: 438.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.5±3.0 kJ/mol
    Flash Point: 187.7±14.4 °C
    Index of Refraction: 1.550
    Molar Refractivity: 89.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.09
    ACD/LogD (pH 5.5): 5.39
    ACD/BCF (pH 5.5): 7326.23
    ACD/KOC (pH 5.5): 20326.94
    ACD/LogD (pH 7.4): 5.39
    ACD/BCF (pH 7.4): 7326.23
    ACD/KOC (pH 7.4): 20326.94
    Polar Surface Area: 34 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 281.2±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) =  6.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-007  (Modified Grain method)
    Subcooled liquid VP: 3.63E-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):  0.01473
       log Kow used: 6.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019928 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.03E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.342E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.96  (KowWin est)
  Log Kaw used:  -5.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7158
   Biowin2 (Non-Linear Model)     :   0.4885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3944  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2830  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1547
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4535
 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):  0.000484 Pa (3.63E-006 mm Hg)
  Log Koa (Koawin est  ): 12.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0062 
       Octanol/air (Koa) model:  0.908 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.183 
       Mackay model           :  0.331 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.3855 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.008 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    56.650002 E-17 cm3/molecule-sec
      Half-Life =     0.020 Days (at 7E11 mol/cm3)
      Half-Life =     29.130 Min
   Fraction sorbed to airborne particulates (phi): 0.257 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5164
      Log Koc:  3.713 

 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 = 4.657 (BCF = 4.542e+004)
       log Kow used: 6.96 (estimated)

 Volatilization from Water:
    Henry LC:  6.03E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.672E+004  hours   (696.6 days)
    Half-Life from Model Lake : 1.825E+005  hours   (7605 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  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       0.00607         0.391        1000       
   Water     2.17            900          1000       
   Soil      29.3            1.8e+003     1000       
   Sediment  68.6            8.1e+003     0          
     Persistence Time: 3.02e+003 hr

    Click to predict properties on the Chemicalize site


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