ChemSpider 2D Image | 1-(4-methoxyphenyl)ethanone semicarbazone | C10H13N3O2

1-(4-methoxyphenyl)ethanone semicarbazone

  • Molecular FormulaC10H13N3O2
  • Average mass207.229 Da
  • Monoisotopic mass207.100784 Da
  • ChemSpider ID4576973

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-[1-(4-Methoxyphenyl)ethyliden]hydrazincarboxamid [German] [ACD/IUPAC Name]
(2E)-2-[1-(4-Methoxyphenyl)ethylidene]hydrazinecarboxamide [ACD/IUPAC Name]
(2E)-2-[1-(4-Méthoxyphényl)éthylidène]hydrazinecarboxamide [French] [ACD/IUPAC Name]
(E)-2-(1-(4-methoxyphenyl)ethylidene)hydrazine-1-carboxamide
1-(4-methoxyphenyl)ethanone semicarbazone
717-14-6 [RN]
Hydrazinecarboxamide, 2-[1-(4-methoxyphenyl)ethylidene]-, (2E)- [ACD/Index Name]
MFCD01017501 [MDL number]
(1-(4-Methoxyphenyl)ethylideneamino)urea
(1E)-1-(4-methoxyphenyl)ethan-1-one semicarbazone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC25013 [DBID]
NSC634796 [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: 1.559
    Molar Refractivity: 56.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.88
    ACD/LogD (pH 5.5): 1.03
    ACD/BCF (pH 5.5): 3.55
    ACD/KOC (pH 5.5): 86.13
    ACD/LogD (pH 7.4): 1.03
    ACD/BCF (pH 7.4): 3.55
    ACD/KOC (pH 7.4): 86.11
    Polar Surface Area: 77 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 42.3±7.0 dyne/cm
    Molar Volume: 173.3±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.6E-006  (Modified Grain method)
    Subcooled liquid VP: 8.32E-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):  456.5
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1397.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.19E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.137E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -9.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7808
   Biowin2 (Non-Linear Model)     :   0.9101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6831  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6259  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3245
   Biowin6 (MITI Non-Linear Model):   0.1659
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4732
 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):  0.0111 Pa (8.32E-005 mm Hg)
  Log Koa (Koawin est  ): 11.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00027 
       Octanol/air (Koa) model:  0.185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00967 
       Mackay model           :  0.0212 
       Octanol/air (Koa) model:  0.937 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.7945 E-12 cm3/molecule-sec
      Half-Life =     0.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.458 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  707
      Log Koc:  2.849 

 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 = 1.053 (BCF = 11.3)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.362E+008  hours   (5.673E+006 days)
    Half-Life from Model Lake : 1.485E+009  hours   (6.189E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       5.48e-005       8.92         1000       
   Water     18.6            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

    Click to predict properties on the Chemicalize site


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