ChemSpider 2D Image | UE0110000 | C11H10O2

UE0110000

  • Molecular FormulaC11H10O2
  • Average mass174.196 Da
  • Monoisotopic mass174.068085 Da
  • ChemSpider ID82637

More details:






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

218-703-8 [EINECS]
2216-94-6 [RN]
2-Propynoic acid, 3-phenyl-, ethyl ester [ACD/Index Name]
2-Propynoic acid, 3-phenyl-, ethyl ester (9CI)
3-Phényl-2-propynoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-phenyl-2-propynoate [ACD/IUPAC Name]
ethyl 3-phenylprop-2-ynoate
Ethyl 3-phenylpropynoate
Ethyl phenylpropiolate
Ethyl-3-phenylpropiolat [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

09CYB3Z9MR [DBID]
AI3-04344 [DBID]
BRN 0639637 [DBID]
CCRIS 4504 [DBID]
E45309_ALDRICH [DBID]
NCI60_003943 [DBID]
NSC 41566 [DBID]
NSC41566 [DBID]
UE 0110000 [DBID]
UNII:09CYB3Z9MR [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 265.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.3±3.0 kJ/mol
Flash Point: 124.9±6.7 °C
Index of Refraction: 1.538
Molar Refractivity: 49.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 168.71
ACD/KOC (pH 5.5): 1367.09
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 168.71
ACD/KOC (pH 7.4): 1367.09
Polar Surface Area: 26 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 42.8±5.0 dyne/cm
Molar Volume: 159.0±5.0 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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0051  (Modified Grain method)
    BP  (exp database):  265 deg C
    Subcooled liquid VP: 0.0123 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):  580.7
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  264.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.013E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -3.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9669
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9764  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8303  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6285
   Biowin6 (MITI Non-Linear Model):   0.7296
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6954
 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):  1.64 Pa (0.0123 mm Hg)
  Log Koa (Koawin est  ): 6.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-006 
       Octanol/air (Koa) model:  4.23E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-005 
       Mackay model           :  0.000146 
       Octanol/air (Koa) model:  3.38E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1317 E-12 cm3/molecule-sec
      Half-Life =     0.882 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.580 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  476.5
      Log Koc:  2.678 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.004E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.989  days   
  Kb Half-Life at pH 7:      79.888  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.108 (BCF = 12.82)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      244.3  hours   (10.18 days)
    Half-Life from Model Lake :       2776  hours   (115.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.63  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.72            20.6         1000       
   Water     28              360          1000       
   Soil      70.1            720          1000       
   Sediment  0.155           3.24e+003    0          
     Persistence Time: 445 hr




                    

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