ChemSpider 2D Image | Acetophenone semicarbazone | C9H11N3O

Acetophenone semicarbazone

  • Molecular FormulaC9H11N3O
  • Average mass177.203 Da
  • Monoisotopic mass177.090210 Da
  • ChemSpider ID4514365

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(1-Phenylethyliden)hydrazincarboxamid [German] [ACD/IUPAC Name]
(2E)-2-(1-Phenylethylidene)hydrazinecarboxamide [ACD/IUPAC Name]
(2E)-2-(1-Phényléthylidène)hydrazinecarboxamide [French] [ACD/IUPAC Name]
(E)-(1-PHENYLETHYLIDENE)AMINOUREA
[(E)-(1-phenylethylidene)amino]urea
2492-30-0 [RN]
Acetophenone semicarbazone
Hydrazinecarboxamide, 2-(1-phenylethylidene)-, (2E)- [ACD/Index Name]
"ACETOPHENONE, SEMICARBAZONE"
(1E)-1-phenylethan-1-one semicarbazone
More...

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

AE-641/00375019 [DBID]
AIDS018534 [DBID]
AIDS-018534 [DBID]
NSC625221 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.576
Molar Refractivity: 50.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 4.50
ACD/KOC (pH 5.5): 102.14
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 4.50
ACD/KOC (pH 7.4): 102.13
Polar Surface Area: 67 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 44.7±7.0 dyne/cm
Molar Volume: 151.5±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000309 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):  757
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2539.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.691E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -8.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7913
   Biowin2 (Non-Linear Model)     :   0.9082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8296  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5970  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2264
   Biowin6 (MITI Non-Linear Model):   0.1224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4975
 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):  0.0412 Pa (0.000309 mm Hg)
  Log Koa (Koawin est  ): 10.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.28E-005 
       Octanol/air (Koa) model:  0.00906 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00262 
       Mackay model           :  0.00579 
       Octanol/air (Koa) model:  0.42 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4630 E-12 cm3/molecule-sec
      Half-Life =     1.655 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.859 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00421 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  993.3
      Log Koc:  2.997 

 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 = 0.991 (BCF = 9.791)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.423E+006  hours   (3.093E+005 days)
    Half-Life from Model Lake : 8.098E+007  hours   (3.374E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.00197         39.7         1000       
   Water     20.8            360          1000       
   Soil      79.1            720          1000       
   Sediment  0.0934          3.24e+003    0          
     Persistence Time: 730 hr

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