ChemSpider 2D Image | J6T67A1P72 | C5H12N2S

J6T67A1P72

  • Molecular FormulaC5H12N2S
  • Average mass132.227 Da
  • Monoisotopic mass132.072113 Da
  • ChemSpider ID16753

More details:






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

1,1,3,3-Tetramethyl-2-thiourea
1,1,3,3-Tetramethylthioharnstoff [German] [ACD/IUPAC Name]
1,1,3,3-Tetramethylthiourea [ACD/IUPAC Name]
1,1,3,3-Tétraméthylthiourée [French] [ACD/IUPAC Name]
220-488-0 [EINECS]
2782-91-4 [RN]
J6T67A1P72
Tetramethylthiourea
Thiourea, N,N,N',N'-tetramethyl- [ACD/Index Name]
((CH3)2N)2CS
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

115169_ALDRICH [DBID]
AI3-28290 [DBID]
BRN 1744916 [DBID]
CCRIS 4871 [DBID]
HSDB 6777 [DBID]
NA-101 [DBID]
NSC 102499 [DBID]
NSC102499 [DBID]
PubChem Substance ID 24891849 [DBID]
ZINC00388100 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 245.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 102.0±18.7 °C
Index of Refraction: 1.524
Molar Refractivity: 39.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.49
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.58
ACD/KOC (pH 5.5): 48.19
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.58
ACD/KOC (pH 7.4): 48.19
Polar Surface Area: 39 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 130.6±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) =  0.04
    Log Kow (Exper. database match) =  0.49
       Exper. Ref:  Govers,H et al. (1986)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  171.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0105  (Modified Grain method)
    MP  (exp database):  79.3 deg C
    BP  (exp database):  245 deg C
    Subcooled liquid VP: 0.0344 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):  3.502e+005
       log Kow used: 0.49 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5965.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.216E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (exp database)
  Log Kaw used:  -3.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8947
   Biowin2 (Non-Linear Model)     :   0.9786
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8528  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8624  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4470
   Biowin6 (MITI Non-Linear Model):   0.4187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0501
 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):  4.59 Pa (0.0344 mm Hg)
  Log Koa (Koawin est  ): 4.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.54E-007 
       Octanol/air (Koa) model:  5.06E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.36E-005 
       Mackay model           :  5.23E-005 
       Octanol/air (Koa) model:  4.05E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.0592 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.936 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.8E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.24
      Log Koc:  0.916 

 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: 0.49 (expkow database)

 Volatilization from Water:
    Henry LC:  3.67E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      184.6  hours   (7.692 days)
    Half-Life from Model Lake :       2110  hours   (87.93 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.294           1.87         1000       
   Water     47.2            360          1000       
   Soil      52.4            720          1000       
   Sediment  0.0889          3.24e+003    0          
     Persistence Time: 333 hr




                    

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