ChemSpider 2D Image | Phenylthiocarbamide | C7H8N2S

Phenylthiocarbamide

  • 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-Phenyl-2-thiourea
1-Phenylthioharnstoff [German] [ACD/IUPAC Name]
1-Phenylthiourea [ACD/IUPAC Name]
1-Phénylthiourée [French] [ACD/IUPAC Name]
203-151-2 [EINECS]
MFCD00004933 [MDL number]
N′-phenylthiourea
N-phenylthiourea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6F82C6Q54C [DBID]
34305_RIEDEL [DBID]
AI3-07549 [DBID]
AI3-26610 [DBID]
AIDS022764 [DBID]
AIDS-022764 [DBID]
CCRIS 514 [DBID]
HSDB 4105 [DBID]
NCGC00090967-01 [DBID]
NCGC00090967-02 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystalline powder OU Chemical Safety Data (No longer updated) More details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

      Stable. Incompatible with strong acids, strong oxidizing agents, strong bases. OU Chemical Safety Data (No longer updated) More details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LD50 5 mg kg-1, ORL-MUS LD50 10 mg kg-1, IPR-MUS LD50 25 mg kg-1, ORL-RBT LD50 40 mg kg-1 OU Chemical Safety Data (No longer updated) More details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. OU Chemical Safety Data (No longer updated) More details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
      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 N-phenylthiourea being used in paternity testing prior to the advent of DNA testing. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=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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