ChemSpider 2D Image | Myrtenyl formate | C11H16O2

Myrtenyl formate

  • Molecular FormulaC11H16O2
  • Average mass180.243 Da
  • Monoisotopic mass180.115036 Da
  • ChemSpider ID4934572

More details:






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

(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl formate [ACD/IUPAC Name]
(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)methylformiat [German] [ACD/IUPAC Name]
277-082-1 [EINECS]
Bicyclo[3.1.1]hept-2-ene-2-methanol, 6,6-dimethyl-, formate [ACD/Index Name]
Formiate de (6,6-diméthylbicyclo[3.1.1]hept-2-én-2-yl)méthyle [French] [ACD/IUPAC Name]
Myrtenyl formate
(+)-Myrtenyl formate
(7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methyl Formate
{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl formate
72928-52-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

47XS98W33J [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 224.6±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 90.4±12.1 °C
Index of Refraction: 1.485
Molar Refractivity: 50.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 238.37
ACD/KOC (pH 5.5): 1750.85
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 238.37
ACD/KOC (pH 7.4): 1750.85
Polar Surface Area: 26 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 176.2±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0797  (Modified Grain method)
    Subcooled liquid VP: 0.0946 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):  89.95
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.164 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.20E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.101E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -1.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6520
   Biowin2 (Non-Linear Model)     :   0.9430
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7289  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6632  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7080
   Biowin6 (MITI Non-Linear Model):   0.7065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3059
 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):  12.6 Pa (0.0946 mm Hg)
  Log Koa (Koawin est  ): 4.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E-007 
       Octanol/air (Koa) model:  1.76E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.59E-006 
       Mackay model           :  1.9E-005 
       Octanol/air (Koa) model:  1.41E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.1061 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.394 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): 1.38E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  388.6
      Log Koc:  2.589 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.253E+001  L/mol-sec
  Kb Half-Life at pH 8:       4.527  hours  
  Kb Half-Life at pH 7:       1.886  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.812 (BCF = 64.81)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  0.00062 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.638  hours
    Half-Life from Model Lake :      141.4  hours   (5.89 days)

 Removal In Wastewater Treatment:
    Total removal:              27.34  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     7.58  percent
    Total to Air:               19.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0615          0.52         1000       
   Water     13.4            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.551           8.1e+003     0          
     Persistence Time: 717 hr




                    

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