ChemSpider 2D Image | S-Methyl 2-(1,3-dimethyl-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)hydrazinecarbothioate | C8H10N4O4S

S-Methyl 2-(1,3-dimethyl-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)hydrazinecarbothioate

  • Molecular FormulaC8H10N4O4S
  • Average mass258.254 Da
  • Monoisotopic mass258.042267 Da
  • ChemSpider ID4513416

More details:

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

2-(1,3-Diméthyl-2,4,6-trioxotétrahydro-5(2H)-pyrimidinylidène)hydrazinecarbothioate de S-méthyle [French] [ACD/IUPAC Name]
Hydrazinecarbothioic acid, 2-(tetrahydro-1,3-dimethyl-2,4,6-trioxo-5(2H)-pyrimidinylidene)-, S-methyl ester [ACD/Index Name]
S-Methyl 2-(1,3-dimethyl-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)hydrazinecarbothioate [ACD/IUPAC Name]
S-Methyl-2-(1,3-dimethyl-2,4,6-trioxotetrahydro-5(2H)-pyrimidinyliden)hydrazincarbothioat [German] [ACD/IUPAC Name]
90953-33-6 [RN]
N-[(1,3-DIMETHYL-2,4,6-TRIOXO-1,3-DIAZINAN-5-YLIDENE)AMINO]-1-METHYLSULFANYL-FORMAMIDE

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

NSC240718 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.669
Molar Refractivity: 61.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.92
ACD/LogD (pH 5.5): -1.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.05
ACD/LogD (pH 7.4): -1.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.99
Polar Surface Area: 124 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 63.5±7.0 dyne/cm
Molar Volume: 165.0±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) =  -0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-012  (Modified Grain method)
    Subcooled liquid VP: 6.08E-010 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):  9.694e+004
       log Kow used: -0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.078e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.324E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.77  (KowWin est)
  Log Kaw used:  -13.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6246
   Biowin2 (Non-Linear Model)     :   0.3411
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6285  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4751  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0549
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5974
 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):  8.11E-008 Pa (6.08E-010 mm Hg)
  Log Koa (Koawin est  ): 13.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37 
       Octanol/air (Koa) model:  3.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5728 E-12 cm3/molecule-sec
      Half-Life =     0.687 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.242 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.09
      Log Koc:  1.004 

 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: -0.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.996E+012  hours   (1.249E+011 days)
    Half-Life from Model Lake : 3.269E+013  hours   (1.362E+012 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       1.04e-005       16.5         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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