ChemSpider 2D Image | MFCD00083087 | C14H24O2

MFCD00083087

  • Molecular FormulaC14H24O2
  • Average mass224.339 Da
  • Monoisotopic mass224.177628 Da
  • ChemSpider ID502793

More details:






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

?-terpinyl butyrate
2-(4-Methyl-3-cyclohexen-1-yl)-2-propanyl butyrate [ACD/IUPAC Name]
2-(4-Methyl-3-cyclohexen-1-yl)-2-propanylbutyrat [German] [ACD/IUPAC Name]
2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl butyrate
2153-28-8 [RN]
218-445-6 [EINECS]
Butanoic acid, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl ester [ACD/Index Name]
Butyrate de 2-(4-méthyl-3-cyclohexén-1-yl)-2-propanyle [French] [ACD/IUPAC Name]
MFCD00083087
Terpinyl butyrate, mixture of isomers
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3049 [DBID]
L94B6AU40N [DBID]
UNII:L94B6AU40N [DBID]
W304905_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 277.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.6±3.0 kJ/mol
Flash Point: 88.9±17.1 °C
Index of Refraction: 1.468
Molar Refractivity: 65.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 1553.62
ACD/KOC (pH 5.5): 6698.27
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 1553.62
ACD/KOC (pH 7.4): 6698.27
Polar Surface Area: 26 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 237.0±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00558  (Modified Grain method)
    Subcooled liquid VP: 0.00809 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):  0.9352
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7539 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-003  atm-m3/mole
   Group Method:   2.03E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.761E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -1.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6310
   Biowin2 (Non-Linear Model)     :   0.8984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6315  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5996  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6344
   Biowin6 (MITI Non-Linear Model):   0.6082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0133
 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):  1.08 Pa (0.00809 mm Hg)
  Log Koa (Koawin est  ): 6.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E-006 
       Octanol/air (Koa) model:  6.93E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0001 
       Mackay model           :  0.000222 
       Octanol/air (Koa) model:  5.55E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.3636 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.332 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1896
      Log Koc:  3.278 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.302E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.143  years  
  Kb Half-Life at pH 7:      41.428  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.396 (BCF = 2489)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  0.000203 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.848  hours
    Half-Life from Model Lake :      189.4  hours   (7.891 days)

 Removal In Wastewater Treatment:
    Total removal:              85.81  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.22  percent
    Total to Air:                0.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0225          0.516        1000       
   Water     7.2             900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  32.3            8.1e+003     0          
     Persistence Time: 1.43e+003 hr




                    

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