ChemSpider 2D Image | 5-(alpha-Phenylethyl)semioxamazide | C10H13N3O2

5-(α-Phenylethyl)semioxamazide

  • Molecular FormulaC10H13N3O2
  • Average mass207.229 Da
  • Monoisotopic mass207.100784 Da
  • ChemSpider ID218819

More details:

Featured data source
The Merck Index Online

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

(±)-5-(?-phenylethyl)semioxamazide
2-Hydrazino-2-oxo-N-(1-phenylethyl)acetamid [German] [ACD/IUPAC Name]
2-Hydrazino-2-oxo-N-(1-phenylethyl)acetamide [ACD/IUPAC Name]
2-Hydrazino-2-oxo-N-(1-phényléthyl)acétamide [French] [ACD/IUPAC Name]
2-Oxo-2-[(1-phenylethyl)amino]acetic acid hydrazide
5-(α-Phenylethyl)semioxamazide
5-(α-Phenylethyl)semioxamazide
5-(α-PHENYLETHYL)SEMIOXAMAZIDE, (-)-
5-(α-PHENYLETHYL)SEMIOXAMAZIDE, (+)-
5-(α-PHENYLETHYL)SEMIOXAMAZIDE, (±)-
More...

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

718D5MXM9C [DBID]
UNII:718D5MXM9C [DBID]
6F8AT9667O [DBID]
AA-516/25012209 [DBID]
C15418 [DBID]
MWY18IKQ2J [DBID]
NCIOpen2_007305 [DBID]
NSC100178 [DBID]
NSC68640 [DBID]
NSC96477 [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: 1.565
Molar Refractivity: 55.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.32
ACD/LogD (pH 5.5): 0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.50
ACD/LogD (pH 7.4): 0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.48
Polar Surface Area: 84 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 171.6±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) =  -0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-008  (Modified Grain method)
    MP  (exp database):  157 deg C
    Subcooled liquid VP: 5.16E-007 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):  3030
       log Kow used: -0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.070E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.22  (KowWin est)
  Log Kaw used:  -12.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9871
   Biowin2 (Non-Linear Model)     :   0.9896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7090  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7591  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1190
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0372
 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):  6.88E-005 Pa (5.16E-007 mm Hg)
  Log Koa (Koawin est  ): 11.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0436 
       Octanol/air (Koa) model:  0.231 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.612 
       Mackay model           :  0.777 
       Octanol/air (Koa) model:  0.949 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.7472 E-12 cm3/molecule-sec
      Half-Life =     0.450 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.405 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.694 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  79.34
      Log Koc:  1.899 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.368E+010  hours   (2.237E+009 days)
    Half-Life from Model Lake : 5.856E+011  hours   (2.44E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.24e-007       10.8         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr

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