ChemSpider 2D Image | Semicarbazide | CH5N3O

Semicarbazide

  • Molecular FormulaCH5N3O
  • Average mass75.070 Da
  • Monoisotopic mass75.043259 Da
  • ChemSpider ID5008

More details:

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

200-339-6 [EINECS]
57-56-7 [RN]
Hydrazincarboxamid [German] [ACD/IUPAC Name]
Hydrazinecarboxamide [ACD/Index Name] [ACD/IUPAC Name]
Hydrazinecarboxamide [French] [ACD/Index Name] [ACD/IUPAC Name]
MFCD00042824 [MDL number]
Semicarbazide [Wiki]
4-03-00-00177 [Beilstein]
4-03-00-00177 (Beilstein Handbook Reference) [Beilstein]
506319 [Beilstein]
More...

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

37QUC23K2X [DBID]
CHEBI:28306 [DBID]
363634_ALDRICH [DBID]
AIDS212516 [DBID]
AIDS-212516 [DBID]
BRN 0506319 [DBID]
C010059 [DBID]
C02077 [DBID]
EK 226 [DBID]
Lopac-S-2201 [DBID]
More...

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

Density: 1.7±0.1 g/cm3
Boiling Point: 186.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.8 mmHg at 25°C
Enthalpy of Vaporization: 49.2±6.0 kJ/mol
Flash Point: 66.5±22.6 °C
Index of Refraction: 1.602
Molar Refractivity: 14.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 5
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: -1.61
ACD/LogD (pH 5.5): -4.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 82 Å2
Polarizability: 5.9±0.5 10-24cm3
Surface Tension: 87.6±7.0 dyne/cm
Molar Volume: 43.4±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) =  -2.64
    Log Kow (Exper. database match) =  -2.75
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00526  (Modified Grain method)
    MP  (exp database):  176 dec deg C
    Subcooled liquid VP: 0.194 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):  1e+006
       log Kow used: -2.75 (expkow database)
       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 :   1.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.196E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.75  (exp database)
  Log Kaw used:  -10.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7118
   Biowin2 (Non-Linear Model)     :   0.8746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0333  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1158
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  25.9 Pa (0.194 mm Hg)
  Log Koa (Koawin est  ): 7.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E-007 
       Octanol/air (Koa) model:  7.03E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.19E-006 
       Mackay model           :  9.28E-006 
       Octanol/air (Koa) model:  0.000562 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0000 E-12 cm3/molecule-sec
      Half-Life =     5.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    64.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.73E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.098
      Log Koc:  0.908 

 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: -2.75 (expkow database)

 Volatilization from Water:
    Henry LC:  1.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.337E+008  hours   (1.391E+007 days)
    Half-Life from Model Lake : 3.641E+009  hours   (1.517E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.58e-005       128          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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