ChemSpider 2D Image | (2Z)-1-Phenyl(3-~2~H_1_)-2-propen-1-one | C9H7DO

(2Z)-1-Phenyl(3-2H1)-2-propen-1-one

  • Molecular FormulaC9H7DO
  • Average mass133.165 Da
  • Monoisotopic mass133.063797 Da
  • ChemSpider ID17620992

  • Non-standard isotope - Non-standard isotope

More details:

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

(2Z)-1-Phenyl(3-2H1)-2-propen-1-on [German] [ACD/IUPAC Name]
(2Z)-1-Phenyl(3-2H1)-2-propen-1-one [ACD/IUPAC Name]
(2Z)-1-Phényl(3-2H1)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one-3-d, 1-phenyl-, (2Z)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 202.6±13.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.9±3.0 kJ/mol
Flash Point: 73.7±14.8 °C
Index of Refraction: 1.525
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.67
ACD/KOC (pH 5.5): 282.82
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.67
ACD/KOC (pH 7.4): 282.82
Polar Surface Area: 17 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 132.6±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) =  2.03
    Log Kow (Exper. database match) =  1.88
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.238  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2236
       log Kow used: 1.88 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2032.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.851E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (exp database)
  Log Kaw used:  -3.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8195
   Biowin2 (Non-Linear Model)     :   0.9226
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9066  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6397  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4964
   Biowin6 (MITI Non-Linear Model):   0.5572
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0353
 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):  29.2 Pa (0.219 mm Hg)
  Log Koa (Koawin est  ): 5.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E-007 
       Octanol/air (Koa) model:  8.81E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.71E-006 
       Mackay model           :  8.22E-006 
       Octanol/air (Koa) model:  7.05E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9825 E-12 cm3/molecule-sec
      Half-Life =     0.974 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.687 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 5.97E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.26
      Log Koc:  1.951 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.092 (BCF = 0.8084)
       log Kow used: 1.88 (expkow database)

 Volatilization from Water:
    Henry LC:  5.17E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      131.4  hours   (5.473 days)
    Half-Life from Model Lake :       1529  hours   (63.73 days)

 Removal In Wastewater Treatment:
    Total removal:               2.43  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.94            20.3         1000       
   Water     32.9            360          1000       
   Soil      65              720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 409 hr

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