ChemSpider 2D Image | 1,2,3-Trimethylisothiourea | C4H10N2S

1,2,3-Trimethylisothiourea

  • Molecular FormulaC4H10N2S
  • Average mass118.201 Da
  • Monoisotopic mass118.056465 Da
  • ChemSpider ID257698

More details:

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

1,2,3-Trimethylisothiourea
2986-23-4 [RN]
Carbamimidothioic acid, N,N'-dimethyl-, methyl ester [ACD/Index Name]
Methyl N,N'-dimethylcarbamimidothioate [ACD/IUPAC Name]
Methyl-N,N'-dimethylcarbamimidothioat [German] [ACD/IUPAC Name]
N,N'-Diméthylcarbamimidothioate de méthyle [French] [ACD/IUPAC Name]
[2986-23-4] [RN]
1,2,3-Trimethyl-isothiourea
1100593-55-2 [RN]
6966-83-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC157669 [DBID]
NSC68159 [DBID]
ZINC01694954 [DBID]
ZINC04692580 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 159.8±23.0 °C at 760 mmHg
    Vapour Pressure: 2.5±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.6±3.0 kJ/mol
    Flash Point: 50.5±22.6 °C
    Index of Refraction: 1.495
    Molar Refractivity: 34.3±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.89
    ACD/LogD (pH 5.5): -0.98
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.88
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.07
    Polar Surface Area: 50 Å2
    Polarizability: 13.6±0.5 10-24cm3
    Surface Tension: 29.8±7.0 dyne/cm
    Molar Volume: 117.8±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  162.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -43.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8791
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9012e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.910E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -6.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6913
   Biowin2 (Non-Linear Model)     :   0.7909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9380  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6772  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3617
   Biowin6 (MITI Non-Linear Model):   0.3040
 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):  269 Pa (2.02 mm Hg)
  Log Koa (Koawin est  ): 7.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-008 
       Octanol/air (Koa) model:  9.12E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.02E-007 
       Mackay model           :  8.91E-007 
       Octanol/air (Koa) model:  0.000729 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.1616 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.911 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.47E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  142.7
      Log Koc:  2.154 

 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 = 0.259 (BCF = 1.817)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.441E+004  hours   (2267 days)
    Half-Life from Model Lake : 5.936E+005  hours   (2.473E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.166           3.82         1000       
   Water     35.2            360          1000       
   Soil      64.5            720          1000       
   Sediment  0.0754          3.24e+003    0          
     Persistence Time: 508 hr

    Click to predict properties on the Chemicalize site


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