ChemSpider 2D Image | (2E)-5-(2,3-Dimethyltricyclo[2.2.1.0~2,6~]hept-3-yl)-2-methyl-2-penten-1-yl butyrate | C19H30O2

(2E)-5-(2,3-Dimethyltricyclo[2.2.1.02,6]hept-3-yl)-2-methyl-2-penten-1-yl butyrate

  • Molecular FormulaC19H30O2
  • Average mass290.440 Da
  • Monoisotopic mass290.224579 Da
  • ChemSpider ID4941815
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-5-(2,3-Dimethyltricyclo[2.2.1.02,6]hept-3-yl)-2-methyl-2-penten-1-yl butyrate [ACD/IUPAC Name]
(2E)-5-(2,3-Dimethyltricyclo[2.2.1.02,6]hept-3-yl)-2-methyl-2-penten-1-ylbutyrat [German] [ACD/IUPAC Name]
Butanoic acid, (2E)-5-(2,3-dimethyltricyclo[2.2.1.02,6]hept-3-yl)-2-methyl-2-penten-1-yl ester [ACD/Index Name]
Butyrate de (2E)-5-(2,3-diméthyltricyclo[2.2.1.02,6]hept-3-yl)-2-méthyl-2-pentén-1-yle [French] [ACD/IUPAC Name]
(2E)-5-{2,3-DIMETHYLTRICYCLO[2.2.1.0ì,?]HEPTAN-3-YL}-2-METHYLPENT-2-EN-1-YL BUTANOATE
266-801-4 [EINECS]
5-(2,3-Dimethyltricyclo(2.2.1.02,6)hept-3-yl)-2-methylpent-2-enyl butyrate
67633-99-2 [RN]
BUTANOIC ACID 5-(2,3-DIMETHYLTRICYCLO[2.2.1.02,6]HEPT-3-YL)-2-METHYL-2-PENTENYL ESTER
Butanoic acid, 5-(2,3-dimethyltricyclo(2.2.1.02,6)hept-3-yl)-2-methyl-2-pentenyl ester

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

Density: 1.0±0.1 g/cm3
Boiling Point: 357.1±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 106.7±17.6 °C
Index of Refraction: 1.511
Molar Refractivity: 85.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.42
ACD/LogD (pH 5.5): 6.11
ACD/BCF (pH 5.5): 26167.68
ACD/KOC (pH 5.5): 50561.64
ACD/LogD (pH 7.4): 6.11
ACD/BCF (pH 7.4): 26167.68
ACD/KOC (pH 7.4): 50561.64
Polar Surface Area: 26 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 285.9±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) =  6.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000319 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):  0.0162
       log Kow used: 6.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015371 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-003  atm-m3/mole
   Group Method:   6.74E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.224E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.95  (KowWin est)
  Log Kaw used:  -1.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4156
   Biowin2 (Non-Linear Model)     :   0.3816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2733  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3508  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6587
   Biowin6 (MITI Non-Linear Model):   0.4313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0441
 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):  0.0425 Pa (0.000319 mm Hg)
  Log Koa (Koawin est  ): 8.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.05E-005 
       Octanol/air (Koa) model:  3.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00254 
       Mackay model           :  0.00561 
       Octanol/air (Koa) model:  0.00294 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.1367 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.335 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): 0.00408 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.934E+004
      Log Koc:  4.595 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.798E-001  L/mol-sec
  Kb Half-Life at pH 8:      44.625  days   
  Kb Half-Life at pH 7:       1.222  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.651 (BCF = 4.481e+004)
       log Kow used: 6.95 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      16.54  hours
    Half-Life from Model Lake :      323.4  hours   (13.47 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00844         0.516        1000       
   Water     2.18            900          1000       
   Soil      29.2            1.8e+003     1000       
   Sediment  68.6            8.1e+003     0          
     Persistence Time: 2.96e+003 hr




                    

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