(1aR,7aS)-7a-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-3,5-dihydroxy-4-methyl-1a-(3-methyl-2-buten-1-yl)-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione

Molecular FormulaC₂₆H₃₂O₅
Average mass424.529 Da
Monoisotopic mass424.224976 Da
ChemSpider ID4951240

- Double-bond stereo
- 2 of 2 defined stereocentres

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Names and Synonyms

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

(1aR,7aS)-7a-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-3,5-dihydroxy-4-methyl-1a-(3-methyl-2-buten-1-yl)-1a,7a-dihydronaphtho[2,3-b]oxiren-2,7-dion [German] [ACD/IUPAC Name]

(1aR,7aS)-7a-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-3,5-dihydroxy-4-methyl-1a-(3-methyl-2-buten-1-yl)-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione [ACD/IUPAC Name]

(1aR,7aS)-7a-[(2E)-3,7-Diméthyl-2,6-octadién-1-yl]-3,5-dihydroxy-4-méthyl-1a-(3-méthyl-2-butén-1-yl)-1a,7a-dihydronaphto[2,3-b]oxirène-2,7-dione [French] [ACD/IUPAC Name]

Naphth[2,3-b]oxirene-2,7-dione, 7a-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-1a,7a-dihydro-3,5-dihydroxy-4-methyl-1a-(3-methyl-2-buten-1-yl)-, (1aR,7aS)- [ACD/Index Name]

(1AR,7AS)-7A-[(2E)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL]-3,5-DIHYDROXY-4-METHYL-1A-(3-METHYLBUT-2-EN-1-YL)-1AH,2H,7H,7AH-NAPHTHO[2,3-B]OXIRENE-2,7-DIONE

(1AR,7AS)-7A-[(2E)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL]-3,5-DIHYDROXY-4-METHYL-1A-(3-METHYLBUT-2-EN-1-YL)NAPHTHO[2,3-B]OXIRENE-2,7-DIONE

110200-30-1 [RN]

Antibiotic SF2415B2

Naphth(2,3-b)oxirene-2,7-dione, 7a-(3,7-dimethyl-2,6-octadienyl)-1a,7a-dihydro-3,5-dihydroxy-4-methyl-1a-(3-methyl-2-butenyl)-, (1a-α,7a-α(E))-(+)-

NAPHTH[2,3-B]OXIRENE-2,7-DIONE,7A-[(2E)-3,7-DIMETHYL-2,6-OCTADIEN-1-YL]-1A,7A-DIHYDRO-3,5-DIHYDROXY-4-METHYL-1A-(3-METHYL-2-BUTEN-1-YL)-,(1AR,7AS)-REL-(+)-

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Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.2±0.1 g/cm³
Boiling Point:	601.2±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization:	92.8±3.0 kJ/mol
Flash Point:	199.8±25.0 °C
Index of Refraction:	1.588
Molar Refractivity:	120.7±0.3 cm³
#H bond acceptors:	5
#H bond donors:	2
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	1

ACD/LogP:	9.38
ACD/LogD (pH 5.5):	7.68
ACD/BCF (pH 5.5):	399405.66
ACD/KOC (pH 5.5):	349581.22
ACD/LogD (pH 7.4):	6.90
ACD/BCF (pH 7.4):	65435.38
ACD/KOC (pH 7.4):	57272.55
Polar Surface Area:	87 Å²
Polarizability:	47.8±0.5 10^-24cm³
Surface Tension:	48.8±3.0 dyne/cm
Molar Volume:	358.7±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) =  7.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-014  (Modified Grain method)
    Subcooled liquid VP: 9.47E-012 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):  0.001455
       log Kow used: 7.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.016 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.685E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.90  (KowWin est)
  Log Kaw used:  -10.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1302
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8210  (months      )
   Biowin4 (Primary Survey Model) :   2.8850  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2177
   Biowin6 (MITI Non-Linear Model):   0.0168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6936
 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):  1.26E-009 Pa (9.47E-012 mm Hg)
  Log Koa (Koawin est  ): 18.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E+003 
       Octanol/air (Koa) model:  8.32E+005 
   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 = 471.3788 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.337 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    :  3.587E+004
      Log Koc:  4.555 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  6.468E-010  L/mol-sec
  Ka Half-Life at pH 7: 3.396E+008  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.731 (BCF = 537.9)
       log Kow used: 7.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.105E+009  hours   (8.772E+007 days)
    Half-Life from Model Lake : 2.297E+010  hours   (9.57E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00155         0.153        1000       
   Water     1.41            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.6            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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(1aR,7aS)-7a-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-3,5-dihydroxy-4-methyl-1a-(3-methyl-2-buten-1-yl)-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione

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