ChemSpider 2D Image | laserpitin | C25H38O7

laserpitin

  • Molecular FormulaC25H38O7
  • Average mass450.565 Da
  • Monoisotopic mass450.261749 Da
  • ChemSpider ID4444857

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(1R,3aS,4S,6R,8S,8aS)-1,6-Dihydroxy-1-isopropyl-3a,6-dimethyl-5-oxodecahydroazulen-4,8-diyl-(2Z,2'Z)bis(2-methyl-2-butenoat) [German] [ACD/IUPAC Name]
(1R,3aS,4S,6R,8S,8aS)-1,6-Dihydroxy-1-isopropyl-3a,6-dimethyl-5-oxodecahydroazulene-4,8-diyl (2Z,2'Z)bis(2-methyl-2-butenoate) [ACD/IUPAC Name]
(2Z,2'Z)Bis(2-méthyl-2-buténoate) de (1R,3aS,4S,6R,8S,8aS)-1,6-dihydroxy-1-isopropyl-3a,6-diméthyl-5-oxodécahydroazulène-4,8-diyle [French] [ACD/IUPAC Name]
[1R-[1a,3aa,4b(Z),6b,8b(Z),8ab]]-2-Methyl-2-butenoic Acid Decahydro-1,6-dihydroxy-3a,6-dimethyl-1-(1-methylethyl)-5-oxo-4,8-azulenediyl Ester
2-Butenoic acid, 2-methyl-, (1R,3aS,4S,6R,8S,8aS)-decahydro-1,6-dihydroxy-3a,6-dimethyl-1-(1-methylethyl)-5-oxo-4,8-azulenediyl ester, (2Z,2'Z)- [ACD/Index Name]
7067-12-1 [RN]
laserpitin
(Z)-2-methylbut-2-enoic acid [(1R,3aS,4S,6R,8S,8aS)-1,6-dihydroxy-1-isopropyl-3a,6-dimethyl-8-[(Z)-2-methyl-1-oxobut-2-enoxy]-5-oxo-2,3,4,7,8,8a-hexahydroazulen-4-yl] ester
(Z)-2-methylbut-2-enoic acid [(1R,3aS,4S,6R,8S,8aS)-1,6-dihydroxy-1-isopropyl-5-keto-3a,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydroazulen-4-yl] ester
[(1R,3aS,4S,6R,8S,8aS)-1,6-dihydroxy-1-isopropyl-3a,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-5-oxo-2,3,4,7,8,8a-hexahydroazulen-4-yl] (Z)-2-methylbut-2-enoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

F35AHK6206 [DBID]
C09697 [DBID]
UNII:F35AHK6206 [DBID]
UNII-F35AHK6206 [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: 550.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.5±6.0 kJ/mol
Flash Point: 175.5±23.6 °C
Index of Refraction: 1.530
Molar Refractivity: 119.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 524.35
ACD/KOC (pH 5.5): 3078.27
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 524.34
ACD/KOC (pH 7.4): 3078.20
Polar Surface Area: 110 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 46.0±5.0 dyne/cm
Molar Volume: 388.3±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.98E-013  (Modified Grain method)
    Subcooled liquid VP: 6.22E-011 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):  0.03375
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.73096 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.753E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -8.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3364
   Biowin2 (Non-Linear Model)     :   0.2988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8250  (months      )
   Biowin4 (Primary Survey Model) :   3.1730  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4412
   Biowin6 (MITI Non-Linear Model):   0.0421
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4060
 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):  8.29E-009 Pa (6.22E-011 mm Hg)
  Log Koa (Koawin est  ): 13.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  362 
       Octanol/air (Koa) model:  14.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.9344 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.381 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   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    :  32.31
      Log Koc:  1.509 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.075E-005  L/mol-sec
  Kb Half-Life at pH 8:     242.026  years  
  Kb Half-Life at pH 7:    2420.259  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.485 (BCF = 3053)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.12E+007  hours   (4.665E+005 days)
    Half-Life from Model Lake : 1.221E+008  hours   (5.089E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       0.0176          1.11         1000       
   Water     5.81            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  43.4            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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