ChemSpider 2D Image | 3748 | C13H24O3

3748

  • Molecular FormulaC13H24O3
  • Average mass228.328 Da
  • Monoisotopic mass228.172546 Da
  • ChemSpider ID55982
  • defined stereocentres - 3 of 4 defined stereocentres


More details:






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

(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl 2-hydroxypropanoate [ACD/IUPAC Name]
(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl-2-hydroxypropanoat [German] [ACD/IUPAC Name]
(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 2-hydroxypropanoate
185915-25-7 [RN]
2-Hydroxypropanoate de (1R,2S,5R)-2-isopropyl-5-méthylcyclohexyle [French] [ACD/IUPAC Name]
3748
frescolat ML
L-Menthyl lactate
MFCD09037384 [MDL number]
Propanoic acid, 2-hydroxy-, (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

FEMA No. 3748 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 304.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 63.1±6.0 kJ/mol
Flash Point: 116.0±13.2 °C
Index of Refraction: 1.468
Molar Refractivity: 63.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 195.66
ACD/KOC (pH 5.5): 1520.10
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 195.66
ACD/KOC (pH 7.4): 1520.09
Polar Surface Area: 47 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 34.5±5.0 dyne/cm
Molar Volume: 228.4±5.0 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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.69E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000156 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):  141.4
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  732.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.059E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -2.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9718
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9948  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8767  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5345
   Biowin6 (MITI Non-Linear Model):   0.3974
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2490
 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):  0.0208 Pa (0.000156 mm Hg)
  Log Koa (Koawin est  ): 5.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000144 
       Octanol/air (Koa) model:  6.41E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00518 
       Mackay model           :  0.0114 
       Octanol/air (Koa) model:  5.13E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.7805 E-12 cm3/molecule-sec
      Half-Life =     0.515 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.177 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00829 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.6
      Log Koc:  1.737 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.787E-001  L/mol-sec
  Kb Half-Life at pH 8:      28.786  days   
  Kb Half-Life at pH 7:     287.861  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.871 (BCF = 74.36)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  0.000205 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.858  hours
    Half-Life from Model Lake :      190.6  hours   (7.942 days)

 Removal In Wastewater Treatment:
    Total removal:              17.65  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.29  percent
    Total to Air:                8.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.57            12.4         1000       
   Water     19.7            360          1000       
   Soil      78.1            720          1000       
   Sediment  0.634           3.24e+003    0          
     Persistence Time: 422 hr




                    

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