ChemSpider 2D Image | methyl ?-terpinyl ether | C11H20O

methyl ?-terpinyl ether

  • Molecular FormulaC11H20O
  • Average mass168.276 Da
  • Monoisotopic mass168.151413 Da
  • ChemSpider ID77346

More details:

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

14576-08-0 [RN]
238-620-0 [EINECS]
4-(1-Methoxy-1-methylethyl)-1-methylcyclohexene
4-(2-Methoxy-2-propanyl)-1-methylcyclohexen [German] [ACD/IUPAC Name]
4-(2-Methoxy-2-propanyl)-1-methylcyclohexene [ACD/IUPAC Name]
4-(2-Méthoxy-2-propanyl)-1-méthylcyclohexène [French] [ACD/IUPAC Name]
4-(2-Methoxypropan-2-yl)-1-methylcyclohexene
Cyclohexene, 4- (1-methoxy-1-methylethyl)-1-methyl-
Cyclohexene, 4-(1-methoxy-1-methylethyl)-1-methyl- [ACD/Index Name]
methyl ?-terpinyl ether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

J85U4SDI1I [DBID]
UNII:J85U4SDI1I [DBID]
9D0M73137T [DBID]
AI3-32544 [DBID]
M7EH79L830 [DBID]
NSC 52566 [DBID]
NSC52566 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 200.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.9±3.0 kJ/mol
Flash Point: 61.4±6.3 °C
Index of Refraction: 1.458
Molar Refractivity: 51.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 440.44
ACD/KOC (pH 5.5): 2717.04
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 440.44
ACD/KOC (pH 7.4): 2717.04
Polar Surface Area: 9 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 190.3±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.615  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  22.61
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  433.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.05E-003  atm-m3/mole
   Group Method:   4.35E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.023E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -0.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1361
   Biowin2 (Non-Linear Model)     :   0.0106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6065  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4418  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3600
   Biowin6 (MITI Non-Linear Model):   0.2052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4678
 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):  75.2 Pa (0.564 mm Hg)
  Log Koa (Koawin est  ): 4.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.99E-008 
       Octanol/air (Koa) model:  1.27E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.44E-006 
       Mackay model           :  3.19E-006 
       Octanol/air (Koa) model:  1.02E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.8009 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.249 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): 2.32E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  206.7
      Log Koc:  2.315 

 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 = 2.404 (BCF = 253.5)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  0.000435 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3.07  hours
    Half-Life from Model Lake :      142.3  hours   (5.928 days)

 Removal In Wastewater Treatment:
    Total removal:              40.81  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    29.24  percent
    Total to Air:               11.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0388          0.509        1000       
   Water     10.4            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  2.64            8.1e+003     0          
     Persistence Time: 948 hr

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