ChemSpider 2D Image | 8-[(1S,2R)-2-Hexylcyclopropyl]octanoic acid | C17H32O2

8-[(1S,2R)-2-Hexylcyclopropyl]octanoic acid

  • Molecular FormulaC17H32O2
  • Average mass268.435 Da
  • Monoisotopic mass268.240234 Da
  • ChemSpider ID9218947

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

8-[(1S,2R)-2-Hexylcyclopropyl]octanoic acid [ACD/IUPAC Name]
8-[(1S,2R)-2-Hexylcyclopropyl]octansäure [German] [ACD/IUPAC Name]
Acide 8-[(1S,2R)-2-hexylcyclopropyl]octanoïque [French] [ACD/IUPAC Name]
Cyclopropaneoctanoic acid, 2-hexyl-, (1S,2R)- [ACD/Index Name]
1-[GLYCEROLYLPHOSPHONYL]-2-[8-(2-HEXYL-CYCLOPROPYL)-OCTANAL-1-YL]-3-[HEXADECANAL-1-YL]-GLYCEROL
4675-60-9 [RN]
cis-9,10-methylenehexadecanoic acid
DGG

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

Density: 0.9±0.1 g/cm3
Boiling Point: 379.3±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 68.9±6.0 kJ/mol
Flash Point: 170.6±10.3 °C
Index of Refraction: 1.470
Molar Refractivity: 80.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.95
ACD/LogD (pH 5.5): 5.60
ACD/BCF (pH 5.5): 6806.25
ACD/KOC (pH 5.5): 11451.34
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 109.18
ACD/KOC (pH 7.4): 183.70
Polar Surface Area: 37 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 288.1±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) =  7.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.04E-006  (Modified Grain method)
    Subcooled liquid VP: 4.64E-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):  0.03327
       log Kow used: 7.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.050754 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-005  atm-m3/mole
   Group Method:   8.68E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.351E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.19  (KowWin est)
  Log Kaw used:  -3.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8009
   Biowin2 (Non-Linear Model)     :   0.8434
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2689  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1151  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7327
   Biowin6 (MITI Non-Linear Model):   0.7430
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8963
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00619 Pa (4.64E-005 mm Hg)
  Log Koa (Koawin est  ): 10.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000485 
       Octanol/air (Koa) model:  0.00551 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0172 
       Mackay model           :  0.0373 
       Octanol/air (Koa) model:  0.306 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0009 E-12 cm3/molecule-sec
      Half-Life =     0.629 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.550 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0273 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6073
      Log Koc:  3.783 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.19 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      112.2  hours   (4.674 days)
    Half-Life from Model Lake :       1361  hours   (56.72 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.878           15.1         1000       
   Water     6.08            208          1000       
   Soil      30.6            416          1000       
   Sediment  62.5            1.87e+003    0          
     Persistence Time: 664 hr

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