ChemSpider 2D Image | Phenylthiocarbamide | C7H8N2S


  • Molecular FormulaC7H8N2S
  • Average mass152.217 Da
  • Monoisotopic mass152.040817 Da
  • ChemSpider ID589165

More details:

Featured data source

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

Phenylthiocarbamide [Wiki]
103-85-5 [RN]
1-Phenylthioharnstoff [German] [ACD/IUPAC Name]
1-Phenylthiourea [ACD/IUPAC Name]
1-Phénylthiourée [French] [ACD/IUPAC Name]
203-151-2 [EINECS]
MFCD00004933 [MDL number]

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

6F82C6Q54C [DBID]
AI3-07549 [DBID]
AI3-26610 [DBID]
AIDS022764 [DBID]
AIDS-022764 [DBID]
HSDB 4105 [DBID]
NCGC00090967-01 [DBID]
NCGC00090967-02 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystalline powder Oxford University Chemical Safety Data (No longer updated) More details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

      Stable. Incompatible with strong acids, strong oxidizing agents, strong bases. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      Note low LD50s below. Experimental teratogen. Irritant., ORL-RAT LD50 3 mg kg-1, IPR-RAT LD50 5 mg kg-1, ORL-MUS LD50 10 mg kg-1, IPR-MUS LD50 25 mg kg-1, ORL-RBT LD50 40 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      28 Alfa Aesar L06690
      28-36/37-45 Alfa Aesar L06690
      28-36/37-45-60 Alfa Aesar L06690
      6.1 Alfa Aesar L06690
      Danger Alfa Aesar L06690
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar L06690
      H300 Alfa Aesar L06690
      HIGHLY TOXIC Alfa Aesar L06690
      P280f-P301+P310-P302+P350-P330-P501a Alfa Aesar L06690
      Safety glasses, gloves, good ventilation, dust mask ifpowdered product may get into the atmosphere. Oxford University Chemical Safety Data (No longer updated) More details
      TBC SynQuest 7667-1-24
      Very Toxic/Irritant SynQuest 7667-1-24
    • Chemical Class:

      A member of the class of thioureas that is thiourea in which one of the hydrogens is replaced by a phenyl group. Depending on their genetic makeup, humans find it either very bitter-tasting or tastele ss. This unusual property resulted in <element>N</element>-phenylthiourea being used in paternity testing prior to the advent of DNA testing. ChEBI CHEBI:46261
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 266.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 115.1±22.6 °C
Index of Refraction: 1.725
Molar Refractivity: 46.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 2.06
ACD/KOC (pH 5.5): 58.32
ACD/LogD (pH 7.4): 0.71
ACD/BCF (pH 7.4): 2.06
ACD/KOC (pH 7.4): 58.32
Polar Surface Area: 70 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 71.4±3.0 dyne/cm
Molar Volume: 117.6±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) =  0.95
    Log Kow (Exper. database match) =  0.71
       Exper. Ref:  Govers,H et al. (1986)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000276  (Modified Grain method)
    MP  (exp database):  154 deg C
    Subcooled liquid VP: 0.00572 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):  1.871e+005
       log Kow used: 0.71 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2470 mg/L (25 deg C)
        Exper. Ref:  SEIDELL,A (1941)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  163.86 mg/L
    Wat Sol (Exper. database match) =  2470.00
       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 :   8.71E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.955E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (exp database)
  Log Kaw used:  -5.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0133
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8306  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8384  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4270
   Biowin6 (MITI Non-Linear Model):   0.4056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0092
 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):  0.763 Pa (0.00572 mm Hg)
  Log Koa (Koawin est  ): 6.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93E-006 
       Octanol/air (Koa) model:  3.53E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000142 
       Mackay model           :  0.000315 
       Octanol/air (Koa) model:  2.83E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.6580 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.016 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000228 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.59
      Log Koc:  1.292 

 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: 0.71 (expkow database)

 Volatilization from Water:
    Henry LC:  8.71E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8295  hours   (345.6 days)
    Half-Life from Model Lake : 9.059E+004  hours   (3775 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.434           4.03         1000       
   Water     43.8            360          1000       
   Soil      55.7            720          1000       
   Sediment  0.0839          3.24e+003    0          
     Persistence Time: 384 hr


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