ChemSpider 2D Image | arenaran B | C15H26O2

arenaran B

  • Molecular FormulaC15H26O2
  • Average mass238.366 Da
  • Monoisotopic mass238.193283 Da
  • ChemSpider ID8529658

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1aR,3aS,7aS,9aS)-3a,7,7,9a-Tetramethyldecahydro-2H-oxireno[c][1]benzoxocin [German] [ACD/IUPAC Name]
(1aR,3aS,7aS,9aS)-3a,7,7,9a-Tetramethyldecahydro-2H-oxireno[c][1]benzoxocine [ACD/IUPAC Name]
(1aR,3aS,7aS,9aS)-3a,7,7,9a-Tétraméthyldécahydro-2H-oxiréno[c][1]benzoxocine [French] [ACD/IUPAC Name]
2H-Oxireno[c][1]benzoxocin, decahydro-3a,7,7,9a-tetramethyl-, (1aR,3aS,7aS,9aS)- [ACD/Index Name]
arenaran B
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL448970/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 272.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.0±3.0 kJ/mol
Flash Point: 108.3±12.3 °C
Index of Refraction: 1.477
Molar Refractivity: 68.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 445.88
ACD/KOC (pH 5.5): 2741.03
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 445.88
ACD/KOC (pH 7.4): 2741.03
Polar Surface Area: 22 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 242.7±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00323  (Modified Grain method)
    Subcooled liquid VP: 0.00925 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):  9.816
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  130.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-006  atm-m3/mole
   Group Method:   1.81E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.032E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -4.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6124
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0187  (months      )
   Biowin4 (Primary Survey Model) :   3.0240  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3537
   Biowin6 (MITI Non-Linear Model):   0.1057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6406
 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):  1.23 Pa (0.00925 mm Hg)
  Log Koa (Koawin est  ): 8.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.43E-006 
       Octanol/air (Koa) model:  6.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.79E-005 
       Mackay model           :  0.000195 
       Octanol/air (Koa) model:  0.00509 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.8667 E-12 cm3/molecule-sec
      Half-Life =     0.336 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.028 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  187.7
      Log Koc:  2.273 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  4.034E-001  L/mol-sec
  Ka Half-Life at pH 7:     198.848  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.407 (BCF = 255.3)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      879.2  hours   (36.63 days)
    Half-Life from Model Lake :       9721  hours   (405 days)

 Removal In Wastewater Treatment:
    Total removal:              31.96  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.58  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.199           8.05         1000       
   Water     13.1            1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  4.34            1.3e+004     0          
     Persistence Time: 1.7e+003 hr

Click to predict properties on the Chemicalize site


Advertisement