ChemSpider 2D Image | 3652 | C12H14O3

3652

  • Molecular FormulaC12H14O3
  • Average mass206.238 Da
  • Monoisotopic mass206.094299 Da
  • ChemSpider ID18057

More details:



Featured data source



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

1961620
1VOR D2V1 [WLN]
222-682-0 [EINECS]
248-136-1 [EINECS]
2-Butanone, 4- (p-hydroxyphenyl)-, acetate
2-Butanone, 4-[4- (acetyloxy)phenyl]-
2-Butanone, 4-[4-(acetyloxy)phenyl]- [ACD/Index Name]
3572-06-3 [RN]
3652
4-(3-Oxobutyl)phenyl acetate [ACD/IUPAC Name]
More...

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

040RZ09S0V [DBID]
ENT 32833 [DBID]
MFCD00008704 [DBID]
. [DBID]
305782_ALDRICH [DBID]
AI3-31833 [DBID]
BB_NC-1329 [DBID]
BRN 1961620 [DBID]
CCRIS 4693 [DBID]
ENT-32833 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 352.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 134.1±23.2 °C
Index of Refraction: 1.506
Molar Refractivity: 56.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.77
ACD/KOC (pH 5.5): 190.73
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.77
ACD/KOC (pH 7.4): 190.73
Polar Surface Area: 43 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 190.0±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000718  (Modified Grain method)
    Subcooled liquid VP: 0.002 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):  1888
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1137.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.39E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.032E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -5.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8850
   Biowin2 (Non-Linear Model)     :   0.9864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7863  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6884  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5875
   Biowin6 (MITI Non-Linear Model):   0.6628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0206
 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):  0.267 Pa (0.002 mm Hg)
  Log Koa (Koawin est  ): 7.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-005 
       Octanol/air (Koa) model:  3.41E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000406 
       Mackay model           :  0.000899 
       Octanol/air (Koa) model:  0.000273 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2071 E-12 cm3/molecule-sec
      Half-Life =     1.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000653 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.45
      Log Koc:  1.829 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.068E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.514  days   
  Kb Half-Life at pH 7:      75.142  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.502 (BCF = 3.175)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  6.39E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.316E+004  hours   (548.3 days)
    Half-Life from Model Lake : 1.437E+005  hours   (5987 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.888           31.3         1000       
   Water     31.2            360          1000       
   Soil      67.8            720          1000       
   Sediment  0.0767          3.24e+003    0          
     Persistence Time: 540 hr




                    

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