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ChemSpider 2D Image | MFCD00036523 | C9H16O2

MFCD00036523

  • Molecular FormulaC9H16O2
  • Average mass156.222 Da
  • Monoisotopic mass156.115036 Da
  • ChemSpider ID55337

More details:

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

231-332-6 [EINECS]
2-Éthylbutanoate d'allyle [French] [ACD/IUPAC Name]
2-Propenyl 2-ethylbutanoate
2-Propenyl 2-ethylbutyrate
7493-69-8 [RN]
Allyl 2-ethyl butyrate
Allyl 2-ethylbutanoate [ACD/IUPAC Name]
allyl 2-ethylbutyrate
Allyl-2-ethylbutanoat [German] [ACD/IUPAC Name]
Butanoic acid, 2-ethyl-, 2-propen-1-yl ester [ACD/Index Name]
More...

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

2029 [DBID]
T7177XGV3Q [DBID]
AI3-24767 [DBID]
FEMA No. 2029 [DBID]
NSC 32637 [DBID]
NSC32637 [DBID]
UNII:T7177XGV3Q [DBID]
UNII-T7177XGV3Q [DBID]
W202908_ALDRICH [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: 187.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.3±3.0 kJ/mol
Flash Point: 67.3±12.3 °C
Index of Refraction: 1.427
Molar Refractivity: 45.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 135.25
ACD/KOC (pH 5.5): 1167.02
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 135.25
ACD/KOC (pH 7.4): 1167.02
Polar Surface Area: 26 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 27.0±3.0 dyne/cm
Molar Volume: 176.0±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  176.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  157.3
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  247.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.15E-004  atm-m3/mole
   Group Method:   9.96E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.464E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -1.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8474
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9941  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8513  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7081
   Biowin6 (MITI Non-Linear Model):   0.8551
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5403
 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):  136 Pa (1.02 mm Hg)
  Log Koa (Koawin est  ): 4.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-008 
       Octanol/air (Koa) model:  1.08E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-007 
       Mackay model           :  1.76E-006 
       Octanol/air (Koa) model:  8.65E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3365 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.096 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.28E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  128.7
      Log Koc:  2.110 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.011E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.383  years  
  Kb Half-Life at pH 7:      43.832  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.695 (BCF = 49.49)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  0.000996 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2.01  hours
    Half-Life from Model Lake :      126.7  hours   (5.281 days)

 Removal In Wastewater Treatment:
    Total removal:              33.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     5.59  percent
    Total to Air:               27.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.33            6.03         1000       
   Water     20.7            360          1000       
   Soil      77.5            720          1000       
   Sediment  0.426           3.24e+003    0          
     Persistence Time: 331 hr

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