ChemSpider 2D Image | nipponallene | C15H20Br2O2

nipponallene

  • Molecular FormulaC15H20Br2O2
  • Average mass392.126 Da
  • Monoisotopic mass389.983002 Da
  • ChemSpider ID10481634

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 6 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(2R,3aS,5R,7Z,9aS)-2-[(1R)-3-Bromopropadienyl]-5-[(1R)-1-bromopropyl]-3,3a,5,6,9,9a-hexahydro-2H-furo[3,2-b]oxocine [ACD/IUPAC Name]
(2R,3aS,5R,7Z,9aS)-2-[(1R)-3-Bromopropadiényl]-5-[(1R)-1-bromopropyl]-3,3a,5,6,9,9a-hexahydro-2H-furo[3,2-b]oxocine [French] [ACD/IUPAC Name]
(2R,3aS,5R,7Z,9aS)-2-[(1R)-3-Brompropadienyl]-5-[(1R)-1-brompropyl]-3,3a,5,6,9,9a-hexahydro-2H-furo[3,2-b]oxocin [German] [ACD/IUPAC Name]
2H-Furo[3,2-b]oxocin, 2-[(1R)-3-bromo-1,2-propadienyl]-5-[(1R)-1-bromopropyl]-3,3a,5,6,9,9a-hexahydro-, (2R,3aS,5R,7Z,9aS)- [ACD/Index Name]
nipponallene

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

Density: 1.5±0.1 g/cm3
Boiling Point: 437.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 181.3±27.2 °C
Index of Refraction: 1.575
Molar Refractivity: 87.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 736.73
ACD/KOC (pH 5.5): 3926.63
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 736.73
ACD/KOC (pH 7.4): 3926.63
Polar Surface Area: 18 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 264.6±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-006  (Modified Grain method)
    Subcooled liquid VP: 4.95E-005 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):  0.5946
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.216 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.39E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.339E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -5.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2262
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3732  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3333  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1251
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3240
 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):  0.0066 Pa (4.95E-005 mm Hg)
  Log Koa (Koawin est  ): 9.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000455 
       Octanol/air (Koa) model:  0.0018 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0162 
       Mackay model           :  0.0351 
       Octanol/air (Koa) model:  0.126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.1889 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.220 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.013651 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.374 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0256 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  552.6
      Log Koc:  2.742 

 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 = 2.691 (BCF = 490.5)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  8.39E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.382E+004  hours   (575.9 days)
    Half-Life from Model Lake : 1.509E+005  hours   (6289 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.0339          0.879        1000       
   Water     15.5            900          1000       
   Soil      75.3            1.8e+003     1000       
   Sediment  9.22            8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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