ChemSpider 2D Image | MFCD00022114 | C13H12N2OS

MFCD00022114

  • Molecular FormulaC13H12N2OS
  • Average mass244.312 Da
  • Monoisotopic mass244.067032 Da
  • ChemSpider ID746153

More details:

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

1-(3-Hydroxyphenyl)-3-phenylthioharnstoff [German] [ACD/IUPAC Name]
1-(3-Hydroxyphenyl)-3-phenylthiourea [ACD/IUPAC Name]
1-(3-Hydroxyphényl)-3-phénylthiourée [French] [ACD/IUPAC Name]
17073-35-7 [RN]
MFCD00022114
N-(3-hydroxyphenyl)-N'-phenylthiourea|1-(3-HYDROXYPHENYL)-3-PHENYL-2-THIOUREA
Thiourea, N-(3-hydroxyphenyl)-N'-phenyl- [ACD/Index Name]
0-13-00-00417 [Beilstein]
1-(3-HYDROXYPHENYL)-3-PHENYL-2-THIOUREA
1-(3-Hydroxy-phenyl)-3-phenyl-thiourea
More...

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

BRN 2216111 [DBID]
NCIOpen2_007284 [DBID]
NSC 105171 [DBID]
NSC105171 [DBID]
PTU 23 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 403.4±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 197.8±29.3 °C
Index of Refraction: 1.784
Molar Refractivity: 74.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.89
ACD/KOC (pH 5.5): 442.47
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.65
ACD/KOC (pH 7.4): 439.40
Polar Surface Area: 76 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 77.1±3.0 dyne/cm
Molar Volume: 176.2±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.71E-008  (Modified Grain method)
    Subcooled liquid VP: 1.78E-006 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):  447.8
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.535E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -9.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0853
   Biowin2 (Non-Linear Model)     :   0.9929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6835  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7453  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2501
   Biowin6 (MITI Non-Linear Model):   0.1119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2918
 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):  0.000237 Pa (1.78E-006 mm Hg)
  Log Koa (Koawin est  ): 12.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0126 
       Octanol/air (Koa) model:  0.644 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.313 
       Mackay model           :  0.503 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1400 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.408 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1337
      Log Koc:  3.126 

 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 = 1.405 (BCF = 25.39)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  5E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.83E+008  hours   (7.626E+006 days)
    Half-Life from Model Lake : 1.997E+009  hours   (8.319E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       6.19e-005       1.28         1000       
   Water     14.2            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.182           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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