ChemSpider 2D Image | N,N-Diphenylthiourea | C13H12N2S

N,N-Diphenylthiourea

  • Molecular FormulaC13H12N2S
  • Average mass228.313 Da
  • Monoisotopic mass228.072113 Da
  • ChemSpider ID2298651

More details:

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

N,N-Diphenylthiourea
1,1-Diphenyl-2-thiourea
1,1-Diphenylthioharnstoff [German] [ACD/IUPAC Name]
1,1-Diphenylthiourea [ACD/IUPAC Name]
1,1-Diphenyl-thiourea
1,1-Diphénylthiourée [French] [ACD/IUPAC Name]
223-448-0 [EINECS]
3898-08-6 [RN]
Acide N,N-diphénylcarbamimidothioïque [French] [ACD/IUPAC Name]
Diphenylthiourea
More...

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

06.08.3898 [DBID]
AI3-24939 [DBID]
BAS 00367353 [DBID]
NSC 49187 [DBID]
NSC49187 [DBID]
USAF EK-7087 [DBID]
ZINC01665670 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 325.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 150.6±23.2 °C
Index of Refraction: 1.619
Molar Refractivity: 70.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.13
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.13
Polar Surface Area: 66 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 43.6±7.0 dyne/cm
Molar Volume: 201.1±7.0 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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.08E-006  (Modified Grain method)
    Subcooled liquid VP: 6.27E-005 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):  624.9
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39374 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.923E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -4.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1052
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6844  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7335  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2417
   Biowin6 (MITI Non-Linear Model):   0.1215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2497
 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):  0.00836 Pa (6.27E-005 mm Hg)
  Log Koa (Koawin est  ): 7.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000359 
       Octanol/air (Koa) model:  1.98E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0128 
       Mackay model           :  0.0279 
       Octanol/air (Koa) model:  0.00158 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.0000 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0204 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  771.1
      Log Koc:  2.887 

 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 = 1.739 (BCF = 54.78)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1972  hours   (82.16 days)
    Half-Life from Model Lake : 2.164E+004  hours   (901.6 days)

 Removal In Wastewater Treatment:
    Total removal:               7.45  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0531          1.16         1000       
   Water     18.9            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  0.634           8.1e+003     0          
     Persistence Time: 1.03e+003 hr

Click to predict properties on the Chemicalize site


Advertisement