ChemSpider 2D Image | 2-Chloro-3-[(2E)-3,7,11,15-tetramethyl-2-hexadecenyl]naphthoquinone | C30H43ClO2

2-Chloro-3-[(2E)-3,7,11,15-tetramethyl-2-hexadecenyl]naphthoquinone

  • Molecular FormulaC30H43ClO2
  • Average mass471.114 Da
  • Monoisotopic mass470.295166 Da
  • ChemSpider ID4526219

  • Double-bond stereo - Double-bond stereo

More details:

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

1,4-Naphthalenedione, 2-chloro-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-
1,4-Naphthalenedione, 2-chloro-3-[(2E)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]- [ACD/Index Name]
2-Chlor-3-[(2E)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]-1,4-naphthochinon [German] [ACD/IUPAC Name]
2-Chloro-3-[(2E)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]-1,4-naphthoquinone [ACD/IUPAC Name]
2-Chloro-3-[(2E)-3,7,11,15-tétraméthyl-2-hexadécén-1-yl]-1,4-naphtoquinone [French] [ACD/IUPAC Name]
2-Chloro-3-[(2E)-3,7,11,15-tetramethyl-2-hexadecenyl]naphthoquinone
1,4-Naphthalenedione,2-chloro-3-(3,7,11,15-tetramethyl-2-hexadecen-1-yl)-
1258-63-5 [RN]
2-CHLORO-3-[(2E)-3,7,11,15-TETRAMETHYLHEXADEC-2-EN-1-YL]NAPHTHALENE-1,4-DIONE
2-Chloro-3-phytyl-1,4-naphthoquinone
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 547.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 227.4±30.7 °C
Index of Refraction: 1.527
Molar Refractivity: 140.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 11.92
ACD/LogD (pH 5.5): 9.61
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4022420.00
ACD/LogD (pH 7.4): 9.61
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4022420.00
Polar Surface Area: 34 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 39.6±5.0 dyne/cm
Molar Volume: 454.9±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) =  11.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-011  (Modified Grain method)
    Subcooled liquid VP: 3.93E-009 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):  1.226e-007
       log Kow used: 11.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7113e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.02E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.380E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.65  (KowWin est)
  Log Kaw used:  -4.688  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4255
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9399  (months      )
   Biowin4 (Primary Survey Model) :   3.0230  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0696
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0531
 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):  5.24E-007 Pa (3.93E-009 mm Hg)
  Log Koa (Koawin est  ): 16.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.73 
       Octanol/air (Koa) model:  5.35E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.9275 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.137 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.162663 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.233 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.996E+006
      Log Koc:  6.477 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 11.65 (estimated)

 Volatilization from Water:
    Henry LC:  5.02E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2534  hours   (105.6 days)
    Half-Life from Model Lake : 2.782E+004  hours   (1159 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00494         0.498        1000       
   Water     1.39            1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.6            1.3e+004     0          
     Persistence Time: 4.71e+003 hr

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