ChemSpider 2D Image | (+)-isolaurepan | C15H30O

(+)-isolaurepan

  • Molecular FormulaC15H30O
  • Average mass226.398 Da
  • Monoisotopic mass226.229660 Da
  • ChemSpider ID9531519
  • defined stereocentres - 2 of 2 defined stereocentres


More details:



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(+)-isolaurepan
(2S,7R)-2-Hexyl-7-propyloxepan [German] [ACD/IUPAC Name]
(2S,7R)-2-Hexyl-7-propyloxepane [ACD/IUPAC Name]
(2S,7R)-2-Hexyl-7-propyloxépane [French] [ACD/IUPAC Name]
isolaurepan
Oxepane, 2-hexyl-7-propyl-, (2S,7R)- [ACD/Index Name]
(2S,7R)-2-hexyl-7-propyl-1-oxacycloheptane
81053-62-5 [RN]
CTK3E4875

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

Density: 0.8±0.1 g/cm3
Boiling Point: 283.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 109.6±15.3 °C
Index of Refraction: 1.434
Molar Refractivity: 71.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 5.55
ACD/BCF (pH 5.5): 9704.14
ACD/KOC (pH 5.5): 24857.27
ACD/LogD (pH 7.4): 5.55
ACD/BCF (pH 7.4): 9704.14
ACD/KOC (pH 7.4): 24857.27
Polar Surface Area: 9 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 28.8±3.0 dyne/cm
Molar Volume: 272.9±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) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00753  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.164
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2492 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-003  atm-m3/mole
   Group Method:   1.28E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.368E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -1.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4008
   Biowin2 (Non-Linear Model)     :   0.1428
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9885  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7804  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4906
   Biowin6 (MITI Non-Linear Model):   0.4049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1173
 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 Pa (0.00753 mm Hg)
  Log Koa (Koawin est  ): 7.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.99E-006 
       Octanol/air (Koa) model:  4.9E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000108 
       Mackay model           :  0.000239 
       Octanol/air (Koa) model:  0.000392 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.1569 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000173 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3471
      Log Koc:  3.540 

 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 = 2.568 (BCF = 369.6)
       log Kow used: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  0.0019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.999  hours
    Half-Life from Model Lake :        148  hours   (6.166 days)

 Removal In Wastewater Treatment:
    Total removal:              92.98  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    91.28  percent
    Total to Air:                0.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.294           5.02         1000       
   Water     5.99            360          1000       
   Soil      38.4            720          1000       
   Sediment  55.3            3.24e+003    0          
     Persistence Time: 902 hr




                    

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