PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | (3-Phenylpropanoyl)oxonium | C9H11O2

(3-Phenylpropanoyl)oxonium

  • Molecular FormulaC9H11O2
  • Average mass151.182 Da
  • Monoisotopic mass151.075363 Da
  • ChemSpider ID3052272
  • Charge - Charge


More details:






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

(3-Phenylpropanoyl)oxonium [German] [ACD/IUPAC Name]
(3-Phenylpropanoyl)oxonium [ACD/IUPAC Name]
(3-Phénylpropanoyl)oxonium [French] [ACD/IUPAC Name]
Oxonium, (1-oxo-3-phenylpropyl)- [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 17 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  150.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -38.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.23e+004
       log Kow used: 0.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1556.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.524E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8583
   Biowin2 (Non-Linear Model)     :   0.9622
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8122  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5660  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2972
   Biowin6 (MITI Non-Linear Model):   0.2823
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4813
 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):  481 Pa (3.61 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.23E-009 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.25E-007 
       Mackay model           :  4.99E-007 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8555 E-12 cm3/molecule-sec
      Half-Life =     1.560 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.722 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.62E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  171.8
      Log Koc:  2.235 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-005 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      21.68  hours
    Half-Life from Model Lake :      339.7  hours   (14.15 days)

 Removal In Wastewater Treatment:
    Total removal:               3.72  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                1.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.24            37.4         1000       
   Water     45.8            360          1000       
   Soil      48.9            720          1000       
   Sediment  0.087           3.24e+003    0          
     Persistence Time: 303 hr




                    

Click to predict properties on the Chemicalize site






Advertisement