ChemSpider 2D Image | Periplanone B | C15H20O3

Periplanone B

  • Molecular FormulaC15H20O3
  • Average mass248.318 Da
  • Monoisotopic mass248.141251 Da
  • ChemSpider ID9065530
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


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

(1R,2R,5S,6E,10R)-5-Isopropyl-8-methylene-3H-spiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxiran]-3-one [ACD/IUPAC Name]
[1R*,2R*5S*,6E,10R*]-(±)-8-Methylene-5-(1-methylethyl)spiro(11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxiran)-3-one
70613-99-9 [RN]
Periplanone B
Spiro(11-oxabicyclo(8.1.0)undec-6-ene-2,2'-oxiran)-3-one, 8-methylene-5-(1-methylethyl)-, (1R,2R,5S,6E,10R)-
Spiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxiran]-3-one, 8-methylene-5-(1-methylethyl)-, (1R,2R,5S,6E,10R)- [ACD/Index Name]
(1R,2R,5S,6E,10R)-5-isopropyl-8-methylene-3-spiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]one
(1R,2R,5S,6E,10R)-5-isopropyl-8-methylene-spiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one
(1R,2R,5S,6E,10R)-8-methylidene-5-propan-2-ylspiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one
(1R,2R,5S,6E,10R)-8-methylidene-5-propan-2-yl-spiro[11-oxabicyclo[8.1.0]undec-6-ene-2,2'-oxirane]-3-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8HV41M9E86 [DBID]
GW5DRN3VEK [DBID]
UNII:GW5DRN3VEK [DBID]
UNII:8HV41M9E86 [DBID]
UNII-8HV41M9E86 [DBID]
UNII-GW5DRN3VEK [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 377.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 173.7±14.3 °C
Index of Refraction: 1.532
Molar Refractivity: 68.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.75
ACD/KOC (pH 5.5): 404.22
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.75
ACD/KOC (pH 7.4): 404.22
Polar Surface Area: 42 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 38.6±5.0 dyne/cm
Molar Volume: 220.4±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00014  (Modified Grain method)
    Subcooled liquid VP: 0.000766 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):  383.2
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2243.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.194E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -6.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2425
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3985  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2943  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2331
   Biowin6 (MITI Non-Linear Model):   0.0373
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2653
 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):  0.102 Pa (0.000766 mm Hg)
  Log Koa (Koawin est  ): 8.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.94E-005 
       Octanol/air (Koa) model:  5.52E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00106 
       Mackay model           :  0.00234 
       Octanol/air (Koa) model:  0.0044 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.9752 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.812 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.000000 E-17 cm3/molecule-sec
      Half-Life =     0.064 Days (at 7E11 mol/cm3)
      Half-Life =      1.528 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0017 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.04
      Log Koc:  1.381 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.714E-001  L/mol-sec
  Ka Half-Life at pH 7:     295.530  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.923 (BCF = 8.371)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.59E+004  hours   (2746 days)
    Half-Life from Model Lake : 7.191E+005  hours   (2.996E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       0.0333          0.788        1000       
   Water     26.7            900          1000       
   Soil      73.1            1.8e+003     1000       
   Sediment  0.118           8.1e+003     0          
     Persistence Time: 952 hr




                    

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