Found 123 results

Search term: MF = 'C_{18}H_{17}N_{3}S_{2}'
ChemSpider 2D Image | 1-(4-Anilinophenyl)-3-(2-thienylmethyl)thiourea | C18H17N3S2

1-(4-Anilinophenyl)-3-(2-thienylmethyl)thiourea

  • Molecular FormulaC18H17N3S2
  • Average mass339.478 Da
  • Monoisotopic mass339.086395 Da
  • ChemSpider ID818727

More details:

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

1-(4-Anilinophenyl)-3-(2-thienylmethyl)thioharnstoff [German] [ACD/IUPAC Name]
1-(4-Anilinophenyl)-3-(2-thienylmethyl)thiourea [ACD/IUPAC Name]
1-(4-Anilinophényl)-3-(2-thiénylméthyl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-[4-(phenylamino)phenyl]-N'-(2-thienylmethyl)- [ACD/Index Name]
1-(4-anilinophenyl)-3-(thiophen-2-ylmethyl)thiourea
1-(4-Phenylamino-phenyl)-3-thiophen-2-ylmethyl-thiourea
1-[4-(phenylamino)phenyl]-3-(thiophen-2-ylmethyl)thiourea
516457-25-3 [RN]
N-(4-anilinophenyl)-N'-(2-thienylmethyl)thiourea

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

ZINC00536791 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 512.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±3.0 kJ/mol
    Flash Point: 263.7±32.9 °C
    Index of Refraction: 1.746
    Molar Refractivity: 103.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 3.34
    ACD/BCF (pH 5.5): 202.18
    ACD/KOC (pH 5.5): 1556.16
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 202.19
    ACD/KOC (pH 7.4): 1556.20
    Polar Surface Area: 96 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 66.4±3.0 dyne/cm
    Molar Volume: 255.4±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.46E-010  (Modified Grain method)
    Subcooled liquid VP: 5.49E-008 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):  17.34
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.044619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.664E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -10.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6904
   Biowin2 (Non-Linear Model)     :   0.6839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2818  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4599  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2859
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9439
 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):  7.32E-006 Pa (5.49E-008 mm Hg)
  Log Koa (Koawin est  ): 14.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.41 
       Octanol/air (Koa) model:  63.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 271.6862 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.346 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.232E+004
      Log Koc:  4.627 

 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 = 2.568 (BCF = 369.7)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.578E+008  hours   (2.741E+007 days)
    Half-Life from Model Lake : 7.176E+009  hours   (2.99E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.000266        0.945        1000       
   Water     10.6            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  4.38            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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