ChemSpider 2D Image | Acetone thiosemicarbazide | C4H9N3S

Acetone thiosemicarbazide

  • Molecular FormulaC4H9N3S
  • Average mass131.199 Da
  • Monoisotopic mass131.051712 Da
  • ChemSpider ID2050659

More details:






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

1752-30-3 [RN]
217-137-9 [EINECS]
2-Isopropylidenehydrazinecarbothioamide [ACD/IUPAC Name]
2-Isopropylidènehydrazinecarbothioamide [French] [ACD/IUPAC Name]
2-Isopropylidenhydrazincarbothioamid [German] [ACD/IUPAC Name]
Acetone thiosemicarbazide
Hydrazinecarbothioamide, 2-(1-methylethylidene)- [ACD/Index Name]
(isopropylideneamino)thiourea
2-(1-Methylethylidene)hydrazinecarbothioamide
2-(1-METHYLETHYLIDENE)-HYDRAZINECARBOTHIOAMIDE
More...

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

AI3-22961 [DBID]
AIDS166508 [DBID]
AIDS-166508 [DBID]
HSDB 6422 [DBID]
NSC 711 [DBID]
NSC711 [DBID]
ZINC03865048 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 213.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.0±3.0 kJ/mol
Flash Point: 83.1±22.6 °C
Index of Refraction: 1.569
Molar Refractivity: 36.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.44
ACD/LogD (pH 5.5): 0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.92
ACD/LogD (pH 7.4): 0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.94
Polar Surface Area: 83 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 36.3±7.0 dyne/cm
Molar Volume: 109.7±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0761  (Modified Grain method)
    Subcooled liquid VP: 0.0884 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):  2067
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3434.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.44E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.356E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -4.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8952
   Biowin2 (Non-Linear Model)     :   0.9789
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8550  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8639  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4493
   Biowin6 (MITI Non-Linear Model):   0.4165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1091
 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):  11.8 Pa (0.0884 mm Hg)
  Log Koa (Koawin est  ): 6.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E-007 
       Octanol/air (Koa) model:  6.71E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.19E-006 
       Mackay model           :  2.04E-005 
       Octanol/air (Koa) model:  5.37E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.3346 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.48E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.27
      Log Koc:  1.451 

 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 = 0.782 (BCF = 6.05)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  7.44E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      902.5  hours   (37.61 days)
    Half-Life from Model Lake :       9942  hours   (414.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.348           3.04         1000       
   Water     32.8            360          1000       
   Soil      66.7            720          1000       
   Sediment  0.107           3.24e+003    0          
     Persistence Time: 412 hr




                    

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