Found 1 result

Search term: 119-51-7 (Found by approved synonym)
ChemSpider 2D Image | 1-Phenyl-1,2-propanedione 2-oxime | C9H9NO2

1-Phenyl-1,2-propanedione 2-oxime

  • Molecular FormulaC9H9NO2
  • Average mass163.173 Da
  • Monoisotopic mass163.063324 Da
  • ChemSpider ID4911397

More details:

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

1,2-Propanedione, 1-phenyl-, 2-oxime [ACD/Index Name]
119-51-7 [RN]
1-Phenyl-1,2-propanedione 2-oxime
2-(Hydroxyimino)-1-phenyl-1-propanon [German] [ACD/IUPAC Name]
2-(Hydroxyimino)-1-phenyl-1-propanone [ACD/IUPAC Name]
2-(Hydroxyimino)-1-phényl-1-propanone [French] [ACD/IUPAC Name]
2-(hydroxyimino)-1-phenylpropan-1-one
204-329-2 [EINECS]
(2E)-2-hydroxyimino-1-phenyl-1-propanone
?-Isonitrosopropiophenone
More...

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

Maybridge1_003978 [DBID]
NSC5410 [DBID]
ZINC00116096 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 292.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 130.7±19.8 °C
Index of Refraction: 1.538
Molar Refractivity: 46.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.90
ACD/KOC (pH 5.5): 152.77
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.80
ACD/KOC (pH 7.4): 150.82
Polar Surface Area: 50 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 40.1±7.0 dyne/cm
Molar Volume: 147.3±7.0 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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-005  (Modified Grain method)
    MP  (exp database):  113-115 deg C
    Subcooled liquid VP: 9.58E-005 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):  50.32
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1641.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.547E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -6.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8048
   Biowin2 (Non-Linear Model)     :   0.8847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8381  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3859
   Biowin6 (MITI Non-Linear Model):   0.3249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1057
 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):  0.0128 Pa (9.58E-005 mm Hg)
  Log Koa (Koawin est  ): 9.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000235 
       Octanol/air (Koa) model:  0.00172 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00841 
       Mackay model           :  0.0184 
       Octanol/air (Koa) model:  0.121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3079 E-12 cm3/molecule-sec
      Half-Life =     4.635 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    55.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  272.2
      Log Koc:  2.435 

 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 = 2.112 (BCF = 129.5)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.794E+004  hours   (1998 days)
    Half-Life from Model Lake : 5.231E+005  hours   (2.18E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.255           111          1000       
   Water     16.5            360          1000       
   Soil      82.3            720          1000       
   Sediment  0.995           3.24e+003    0          
     Persistence Time: 759 hr

Click to predict properties on the Chemicalize site


Advertisement