ChemSpider 2D Image | 1-(2-Aminophenyl)-3-phenylthiourea | C13H13N3S

1-(2-Aminophenyl)-3-phenylthiourea

  • Molecular FormulaC13H13N3S
  • Average mass243.327 Da
  • Monoisotopic mass243.083023 Da
  • ChemSpider ID2299067

More details:

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

1-(2-Aminophenyl)-3-phenylthioharnstoff [German] [ACD/IUPAC Name]
1-(2-Aminophenyl)-3-phenylthiourea [ACD/IUPAC Name]
1-(2-Aminophényl)-3-phénylthiourée [French] [ACD/IUPAC Name]
Thiourea, N-(2-aminophenyl)-N'-phenyl- [ACD/Index Name]
[(2-aminophenyl)amino](phenylamino)methane-1-thione
1-(2-Amino-phenyl)-3-phenyl-thiourea
21578-46-1 [RN]
3-(2-AMINOPHENYL)-1-PHENYLTHIOUREA
N-(2-aminophenyl)-N'-phenylthiourea
N-2-aminophenyl-N'-thiourea
More...

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

CBDivE_008539 [DBID]
NSC 290536 [DBID]
NSC290536 [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: 394.2±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 192.2±28.4 °C
Index of Refraction: 1.795
Molar Refractivity: 76.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.00
ACD/KOC (pH 5.5): 246.81
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.50
ACD/KOC (pH 7.4): 269.96
Polar Surface Area: 82 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 76.7±3.0 dyne/cm
Molar Volume: 180.0±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-007  (Modified Grain method)
    Subcooled liquid VP: 5.46E-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):  281.5
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03223 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.661E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -9.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7362
   Biowin2 (Non-Linear Model)     :   0.8944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4943  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5986  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0311
   Biowin6 (MITI Non-Linear Model):   0.0228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6503
 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):  0.000728 Pa (5.46E-006 mm Hg)
  Log Koa (Koawin est  ): 11.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00412 
       Octanol/air (Koa) model:  0.0705 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.13 
       Mackay model           :  0.248 
       Octanol/air (Koa) model:  0.849 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.189 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1365
      Log Koc:  3.135 

 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 = 1.068 (BCF = 11.7)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.372E+007  hours   (2.238E+006 days)
    Half-Life from Model Lake : 5.861E+008  hours   (2.442E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       0.000175        1.28         1000       
   Water     18.3            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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