ChemSpider 2D Image | Benzyl methyltiglate | C13H16O2

Benzyl methyltiglate

  • Molecular FormulaC13H16O2
  • Average mass204.265 Da
  • Monoisotopic mass204.115036 Da
  • ChemSpider ID55331

More details:






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

2,3-Diméthyl-2-buténoate de benzyle [French] [ACD/IUPAC Name]
2-Butenoic acid, 2,3-dimethyl-, phenylmethyl ester [ACD/Index Name]
7492-69-5 [RN]
Benzyl 2,3-dimethyl-2-butenoate [ACD/IUPAC Name]
BENZYL 2,3-DIMETHYLCROTONATE
Benzyl methyltiglate
Benzyl-2,3-dimethyl-2-butenoat [German] [ACD/IUPAC Name]
Crotonic acid, 2,3-dimethyl-, benzyl ester
Phenylmethyl 2,3-dimethyl-2-butenoate
2,3-dimethylbut-2-enoic acid benzyl ester
More...

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

Q2Z1O33EAA [DBID]
FEMA No. 2143 [DBID]
UNII:Q2Z1O33EAA [DBID]
UNII-Q2Z1O33EAA [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 287.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 147.0±9.9 °C
Index of Refraction: 1.512
Molar Refractivity: 60.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 478.98
ACD/KOC (pH 5.5): 2885.20
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 478.98
ACD/KOC (pH 7.4): 2885.20
Polar Surface Area: 26 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 201.5±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00522  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  17.87
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.514 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-005  atm-m3/mole
   Group Method:   5.48E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.851E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -2.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9526
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9100  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7869  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4348
   Biowin6 (MITI Non-Linear Model):   0.4035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5029
 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):  0.696 Pa (0.00522 mm Hg)
  Log Koa (Koawin est  ): 6.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.31E-006 
       Octanol/air (Koa) model:  1.82E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000156 
       Mackay model           :  0.000345 
       Octanol/air (Koa) model:  0.000146 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.2475 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.837 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 0.00025 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1243
      Log Koc:  3.095 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.545E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.356  years  
  Kb Half-Life at pH 7:      33.558  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.336 (BCF = 216.7)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      154.2  hours   (6.423 days)
    Half-Life from Model Lake :       1802  hours   (75.06 days)

 Removal In Wastewater Treatment:
    Total removal:              27.59  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.07  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0539          0.52         1000       
   Water     23.7            360          1000       
   Soil      73.6            720          1000       
   Sediment  2.65            3.24e+003    0          
     Persistence Time: 469 hr




                    

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