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ChemSpider 2D Image | LACTOBACILLIC ACID | C19H36O2

LACTOBACILLIC ACID

  • Molecular FormulaC19H36O2
  • Average mass296.488 Da
  • Monoisotopic mass296.271515 Da
  • ChemSpider ID571085
  • defined stereocentres - 2 of 2 defined stereocentres


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

10-[(1R,2S)-2-Hexylcyclopropyl]decanoic acid [ACD/IUPAC Name]
10-[(1R,2S)-2-Hexylcyclopropyl]decansäure [German] [ACD/IUPAC Name]
19625-10-6 [RN]
Acide 10-[(1R,2S)-2-hexylcyclopropyl]décanoïque [French] [ACD/IUPAC Name]
Cyclopropanedecanoic acid, 2-hexyl-, (1R,2S)- [ACD/Index Name]
LACTOBACILLIC ACID
(11R,12S)-lactobacillic acid
(1R,2S)-1-(9'-carboxynon-1'-yl)-2-hexylcyclopropane
(1R,2S)-2-hexylcyclopropanedecanoic acid
(R,S)-11,12-methyleneoctadecanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SVS08S87RL [DBID]
C13838 [DBID]
LMFA01140001 [DBID]
UNII:SVS08S87RL [DBID]
UNII-SVS08S87RL [DBID]
  • Miscellaneous
    • Chemical Class:

      An 11,12-methyleneoctadecanoic acid having (11<stereo>R</stereo>,12<stereo>S</stereo>)-configuration. ChEBI CHEBI:34811

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

Density: 0.9±0.1 g/cm3
Boiling Point: 408.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 72.5±6.0 kJ/mol
Flash Point: 180.0±11.2 °C
Index of Refraction: 1.470
Molar Refractivity: 89.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 8.01
ACD/LogD (pH 5.5): 6.37
ACD/BCF (pH 5.5): 26157.94
ACD/KOC (pH 5.5): 30020.90
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 419.64
ACD/KOC (pH 7.4): 481.61
Polar Surface Area: 37 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 321.1±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) =  8.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.36E-007  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  0.003328
       log Kow used: 8.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0047272 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 :   2.98E-005  atm-m3/mole
   Group Method:   1.73E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.097E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.18  (KowWin est)
  Log Kaw used:  -2.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7875
   Biowin2 (Non-Linear Model)     :   0.7833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2069  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0746  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7481
   Biowin6 (MITI Non-Linear Model):   0.7523
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9483
 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):  0.00171 Pa (1.28E-005 mm Hg)
  Log Koa (Koawin est  ): 11.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00176 
       Octanol/air (Koa) model:  0.0305 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0597 
       Mackay model           :  0.123 
       Octanol/air (Koa) model:  0.709 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.8270 E-12 cm3/molecule-sec
      Half-Life =     0.539 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.474 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.066E+004
      Log Koc:  4.315 

 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: 8.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      60.03  hours   (2.501 days)
    Half-Life from Model Lake :      799.3  hours   (33.3 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.4             12.9         1000       
   Water     3.74            360          1000       
   Soil      28.3            720          1000       
   Sediment  67.5            3.24e+003    0          
     Persistence Time: 1.26e+003 hr




                    

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