ChemSpider 2D Image | N-methyl-thiosemicarbazide | C2H7N3S

N-methyl-thiosemicarbazide

  • Molecular FormulaC2H7N3S
  • Average mass105.162 Da
  • Monoisotopic mass105.036064 Da
  • ChemSpider ID2006040

More details:






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

229-563-2 [EINECS]
6610-29-3 [RN]
Hydrazinecarbothioamide, N-methyl- [ACD/Index Name]
N-Methylhydrazincarbothioamid [German] [ACD/IUPAC Name]
N-Methylhydrazinecarbothioamide [ACD/IUPAC Name]
N-Méthylhydrazinecarbothioamide [French] [ACD/IUPAC Name]
N-methyl-thiosemicarbazide
(4RS)-4-Benzoylamino-N,N-dipropylglutaramic acid
[6610-29-3]
1692-25-7 [RN]
More...

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

PK83E1T776 [DBID]
130060_ALDRICH [DBID]
B 1130 [DBID]
NSC 56911 [DBID]
NSC56911 [DBID]
UNII:PK83E1T776 [DBID]
ZINC03861021 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 168.4±23.0 °C at 760 mmHg
Vapour Pressure: 1.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.5±3.0 kJ/mol
Flash Point: 55.6±22.6 °C
Index of Refraction: 1.582
Molar Refractivity: 29.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.82
ACD/LogD (pH 5.5): -0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.83
ACD/LogD (pH 7.4): -0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.83
Polar Surface Area: 82 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 58.8±3.0 dyne/cm
Molar Volume: 87.8±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) =  -1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.283  (Modified Grain method)
    Subcooled liquid VP: 0.31 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):  6.045e+005
       log Kow used: -1.21 (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 :   1.45E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.478E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.21  (KowWin est)
  Log Kaw used:  -7.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9076
   Biowin2 (Non-Linear Model)     :   0.9853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9126  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9014  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1534
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1886
 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):  41.3 Pa (0.31 mm Hg)
  Log Koa (Koawin est  ): 6.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.26E-008 
       Octanol/air (Koa) model:  2.55E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.62E-006 
       Mackay model           :  5.81E-006 
       Octanol/air (Koa) model:  2.04E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.2648 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.009 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.21E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.803
      Log Koc:  0.892 

 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: -1.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.141E+005  hours   (1.725E+004 days)
    Half-Life from Model Lake : 4.517E+006  hours   (1.882E+005 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       0.0304          2.02         1000       
   Water     39.9            360          1000       
   Soil      60              720          1000       
   Sediment  0.073           3.24e+003    0          
     Persistence Time: 540 hr




                    

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