ChemSpider 2D Image | (2S,3R)-3-Chloro-2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-2,3-dihydro-2,5,7-trihydroxy-3-(3-methyl-2-buten-1-yl)-1,4-naphthalenedione | C25H31ClO5

(2S,3R)-3-Chloro-2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-2,3-dihydro-2,5,7-trihydroxy-3-(3-methyl-2-buten-1-yl)-1,4-naphthalenedione

  • Molecular FormulaC25H31ClO5
  • Average mass446.964 Da
  • Monoisotopic mass446.186005 Da
  • ChemSpider ID4947971

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3R)-3-Chlor-2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-2,5,7-trihydroxy-3-(3-methyl-2-buten-1-yl)-2,3-dihydro-1,4-naphthalindion [German] [ACD/IUPAC Name]
(2S,3R)-3-Chloro-2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-2,3-dihydro-2,5,7-trihydroxy-3-(3-methyl-2-buten-1-yl)-1,4-naphthalenedione
(2S,3R)-3-Chloro-2-[(2E)-3,7-diméthyl-2,6-octadién-1-yl]-2,5,7-trihydroxy-3-(3-méthyl-2-butén-1-yl)-2,3-dihydro-1,4-naphtalènedione [French] [ACD/IUPAC Name]
(2S,3R)-3-Chloro-2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-2,5,7-trihydroxy-3-(3-methyl-2-buten-1-yl)-2,3-dihydro-1,4-naphthalenedione [ACD/IUPAC Name]
1,4-Naphthalenedione, 3-chloro-2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-2,3-dihydro-2,5,7-trihydroxy-3-(3-methyl-2-buten-1-yl)-, (2S,3R)- [ACD/Index Name]
135529-33-8 [RN]
(2S,3R)-3-CHLORO-2-[(2E)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL]-2,5,7-TRIHYDROXY-3-(3-METHYLBUT-2-EN-1-YL)NAPHTHALENE-1,4-DIONE
1,4-Naphthalenedione, 3-chloro-2-(3,7-dimethyl-2,6-octadienyl)-2,3-dihydro-2,5,7-trihydroxy-3-(3-methyl-2-butenyl)-, (2S-(2α,2(E),3β))-
Naphthomevalin

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 618.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 328.1±31.5 °C
Index of Refraction: 1.594
Molar Refractivity: 121.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.94
ACD/LogD (pH 5.5): 7.26
ACD/BCF (pH 5.5): 186941.88
ACD/KOC (pH 5.5): 196339.58
ACD/LogD (pH 7.4): 6.00
ACD/BCF (pH 7.4): 10270.67
ACD/KOC (pH 7.4): 10786.98
Polar Surface Area: 95 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 55.2±5.0 dyne/cm
Molar Volume: 357.6±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) =  6.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-015  (Modified Grain method)
    Subcooled liquid VP: 4.86E-013 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):  0.05225
       log Kow used: 6.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  195.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.869E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.52  (KowWin est)
  Log Kaw used:  -10.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3008
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6818  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8303  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1174
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1747
 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):  6.48E-011 Pa (4.86E-013 mm Hg)
  Log Koa (Koawin est  ): 17.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.63E+004 
       Octanol/air (Koa) model:  4.3E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 468.8891 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.424 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   129.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.793 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.691E+004
      Log Koc:  4.228 

 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 = 3.477 (BCF = 2999)
       log Kow used: 6.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.673E+009  hours   (1.114E+008 days)
    Half-Life from Model Lake : 2.917E+010  hours   (1.215E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.46  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.69  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       0.000735        0.153        1000       
   Water     1.04            4.32e+003    1000       
   Soil      42              8.64e+003    1000       
   Sediment  57              3.89e+004    0          
     Persistence Time: 9.95e+003 hr

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