ChemSpider 2D Image | Thiourea | CH4N2S

Thiourea

  • Molecular FormulaCH4N2S
  • Average mass76.121 Da
  • Monoisotopic mass76.009521 Da
  • ChemSpider ID2005981

More details:



Featured data source



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

Thiourea [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
b-Thiopseudourea
thiocarbamide
Thioharnstoff [German] [ACD/IUPAC Name]
Thiourée [French] [ACD/IUPAC Name]
tiomocznik [Polish]
&β;-thiopseudourea
(NH2)2CS
[62-56-6]
17356-08-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

33717_RIEDEL [DBID]
88810_FLUKA [DBID]
AI3-03582 [DBID]
AIDS018472 [DBID]
AIDS-018472 [DBID]
C14415 [DBID]
Caswell No. 855 [DBID]
CCRIS 588 [DBID]
CHEBI:36946 [DBID]
EPA Pesticide Chemical Code 080201 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystals or powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong acids, strong bases, strongoxidizing agents, metallic salts, proteins, hydrocarbons. May react violently with acrolein. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 125 mg kg-1, IPR-RAT LD50 436 mg kg-1, IPR-MUS LD50 100 mg kg-1, ORL-MUS LD50 8500 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22-40-51/53-63 Alfa Aesar 36609, A12828
      36/37-61 Alfa Aesar 36609, A12828
      9 Alfa Aesar 36609, A12828
      DANGER: Cancer risk, causes blood, liver, thyroid injury Alfa Aesar 36609
      DANGER: CANCER RISK, causes blood, liver, thyroid injury Alfa Aesar A12828
      H351-H361d-H302-H411 Alfa Aesar 36609, A12828
      Handle as a carcinogen. Gloves, safety glasses, good ventilation.Protect against spills and the spread of dust. Oxford University Chemical Safety Data (No longer updated) More details
      P280h-P273 Alfa Aesar A12828
      P281-P273-P301+P312-P308+P313-P405-P501a Alfa Aesar 36609
      Warning Alfa Aesar 36609, A12828
      Xn,N Abblis Chemicals AB1009574
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      531.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 62566; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mauriello, G.; Marino, R.; D'Auria, M.; Cerone, G.; Luigi Rana, G., Determination of volatile organic compounds from Truffles via SPME-GC-MS, J. Chromatogr. Sci., 42(6), 2004, 299-305.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 186.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.3±3.0 kJ/mol
Flash Point: 66.8±22.6 °C
Index of Refraction: 1.654
Molar Refractivity: 21.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.05
ACD/LogD (pH 5.5): -0.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.67
ACD/LogD (pH 7.4): -0.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.67
Polar Surface Area: 84 Å2
Polarizability: 8.3±0.5 10-24cm3
Surface Tension: 89.6±3.0 dyne/cm
Molar Volume: 57.4±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) =  -1.31
    Log Kow (Exper. database match) =  -1.08
       Exper. Ref:  Govers,H et al. (1986)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  157.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0585  (Modified Grain method)
    MP  (exp database):  182 deg C
    VP  (exp database):  2.80E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.1 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.542e+005
       log Kow used: -1.08 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.42e+005 mg/L (25 deg C)
        Exper. Ref:  SEIDELL,A (1941)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66602 mg/L
    Wat Sol (Exper. database match) =  142000.00
       Exper. Ref:  SEIDELL,A (1941)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-007  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.98E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.08  (exp database)
  Log Kaw used:  -7.092  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9215
   Biowin2 (Non-Linear Model)     :   0.9902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9768  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9433  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6123
   Biowin6 (MITI Non-Linear Model):   0.7710
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2682
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  13.3 Pa (0.1 mm Hg)
  Log Koa (Koawin est  ): 6.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-007 
       Octanol/air (Koa) model:  2.52E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.13E-006 
       Mackay model           :  1.8E-005 
       Octanol/air (Koa) model:  2.02E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0000 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.056 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.31E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.782
      Log Koc:  0.444 

 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: -1.08 (expkow database)

 Volatilization from Water:
    Henry LC:  1.98E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:  2.58E+005  hours   (1.075E+004 days)
    Half-Life from Model Lake : 2.814E+006  hours   (1.173E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0441          6.11         1000       
   Water     39.4            360          1000       
   Soil      60.5            720          1000       
   Sediment  0.0722          3.24e+003    0          
     Persistence Time: 559 hr




                    

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