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Search term: 80510-15-2 (Found by approved synonym)
ChemSpider 2D Image | DOMINICALURE I | C11H20O2

DOMINICALURE I

  • Molecular FormulaC11H20O2
  • Average mass184.275 Da
  • Monoisotopic mass184.146332 Da
  • ChemSpider ID10004751

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2E)-2-Méthyl-2-penténoate de (2S)-2-pentanyle [French] [ACD/IUPAC Name]
(2S)-2-Pentanyl (2E)-2-methyl-2-pentenoate [ACD/IUPAC Name]
(2S)-2-Pentanyl-(2E)-2-methyl-2-pentenoat [German] [ACD/IUPAC Name]
2-Pentenoic acid, 2-methyl-, (1S)-1-methylbutyl ester, (2E)- [ACD/Index Name]
80510-15-2 [RN]
DOMINICALURE I
(E)-2-methylpent-2-enoic acid [(1S)-1-methylbutyl] ester
[(1S)-1-methylbutyl] (E)-2-methylpent-2-enoate
[(2S)-pentan-2-yl] (E)-2-methylpent-2-enoate
511541-98-3 [RN]
More...

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

DLI1486NBX [DBID]
UNII:DLI1486NBX [DBID]
UNII-DLI1486NBX [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: 229.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.6±3.0 kJ/mol
Flash Point: 84.6±6.6 °C
Index of Refraction: 1.440
Molar Refractivity: 54.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 401.15
ACD/KOC (pH 5.5): 2541.28
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 401.15
ACD/KOC (pH 7.4): 2541.28
Polar Surface Area: 26 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 27.6±3.0 dyne/cm
Molar Volume: 207.4±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -18.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.138  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  17.56
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.413 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.36E-004  atm-m3/mole
   Group Method:   3.08E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.906E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -1.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8340
   Biowin2 (Non-Linear Model)     :   0.9887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9321  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8108  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6130
   Biowin6 (MITI Non-Linear Model):   0.7205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5282
 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):  17.1 Pa (0.128 mm Hg)
  Log Koa (Koawin est  ): 5.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-007 
       Octanol/air (Koa) model:  7.53E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.35E-006 
       Mackay model           :  1.41E-005 
       Octanol/air (Koa) model:  6.03E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.3666 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.345 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 1.02E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  367.1
      Log Koc:  2.565 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.991E-004  L/mol-sec
  Kb Half-Life at pH 8:      21.983  years  
  Kb Half-Life at pH 7:     219.833  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.434 (BCF = 271.4)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  0.00308 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.643  hours
    Half-Life from Model Lake :      131.8  hours   (5.49 days)

 Removal In Wastewater Treatment:
    Total removal:              66.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    26.14  percent
    Total to Air:               39.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.444           2.39         1000       
   Water     16.5            360          1000       
   Soil      80.6            720          1000       
   Sediment  2.45            3.24e+003    0          
     Persistence Time: 385 hr

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