ChemSpider 2D Image | Trimethylthiourea | C4H10N2S

Trimethylthiourea

  • Molecular FormulaC4H10N2S
  • Average mass118.201 Da
  • Monoisotopic mass118.056465 Da
  • ChemSpider ID2060159

More details:

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

1,1,3-Trimethylthioharnstoff [German] [ACD/IUPAC Name]
1,1,3-Trimethylthiourea [ACD/IUPAC Name]
1,1,3-Triméthylthiourée [French] [ACD/IUPAC Name]
219-644-0 [EINECS]
2489-77-2 [RN]
Thiourea, N,N,N'-trimethyl- [ACD/Index Name]
Trimethylthiourea
[2489-77-2] [RN]
1,1, 3-Trimethyl-2-thiourea
1,1,3-Trimethyl-2-thiourea
More...

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

5MHD6IL0A4 [DBID]
AI3-62303 [DBID]
CCRIS 611 [DBID]
HSDB 4095 [DBID]
NCI-C02186 [DBID]
NSC 153385 [DBID]
NSC153385 [DBID]
UNII:5MHD6IL0A4 [DBID]
UNII-5MHD6IL0A4 [DBID]
ZINC01564460 [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: 132.3±23.0 °C at 760 mmHg
Vapour Pressure: 8.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.0±3.0 kJ/mol
Flash Point: 33.8±22.6 °C
Index of Refraction: 1.521
Molar Refractivity: 35.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.34
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.48
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.48
Polar Surface Area: 47 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 115.6±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) =  -0.17
    Log Kow (Exper. database match) =  0.10
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.176e+004
       log Kow used: 0.10 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16581 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.996E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.10  (exp database)
  Log Kaw used:  -4.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9014
   Biowin2 (Non-Linear Model)     :   0.9824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8838  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8826  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4884
   Biowin6 (MITI Non-Linear Model):   0.5144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0295
 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):  195 Pa (1.46 mm Hg)
  Log Koa (Koawin est  ): 4.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E-008 
       Octanol/air (Koa) model:  4.53E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.57E-007 
       Mackay model           :  1.23E-006 
       Octanol/air (Koa) model:  3.62E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.7944 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.967 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.95E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.95
      Log Koc:  0.842 

 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: 0.10 (expkow database)

 Volatilization from Water:
    Henry LC:  1.67E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      382.3  hours   (15.93 days)
    Half-Life from Model Lake :       4261  hours   (177.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.296           1.93         1000       
   Water     48              360          1000       
   Soil      51.6            720          1000       
   Sediment  0.0888          3.24e+003    0          
     Persistence Time: 334 hr

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