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Search term: MF = 'C_{17}H_{16}ClN_{3}O_{2}S'
ChemSpider 2D Image | 1-(3-Chlorobenzyl)-3-(2-cyano-4,5-dimethoxyphenyl)thiourea | C17H16ClN3O2S

1-(3-Chlorobenzyl)-3-(2-cyano-4,5-dimethoxyphenyl)thiourea

  • Molecular FormulaC17H16ClN3O2S
  • Average mass361.846 Da
  • Monoisotopic mass361.065186 Da
  • ChemSpider ID1222438

More details:

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

1-(3-Chlorbenzyl)-3-(2-cyan-4,5-dimethoxyphenyl)thioharnstoff [German] [ACD/IUPAC Name]
1-(3-Chlorobenzyl)-3-(2-cyano-4,5-dimethoxyphenyl)thiourea [ACD/IUPAC Name]
1-(3-Chlorobenzyl)-3-(2-cyano-4,5-diméthoxyphényl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-[(3-chlorophenyl)methyl]-N'-(2-cyano-4,5-dimethoxyphenyl)- [ACD/Index Name]
1-[(3-chlorophenyl)methyl]-3-(2-cyano-4,5-dimethoxyphenyl)thiourea
343375-04-2 [RN]
MFCD01443669 [MDL number]
N-(3-chlorobenzyl)-N'-(2-cyano-4,5-dimethoxyphenyl)thiourea

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

Bionet1_003176 [DBID]
ZINC01394214 [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: 516.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 266.4±32.9 °C
    Index of Refraction: 1.645
    Molar Refractivity: 97.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 132.85
    ACD/KOC (pH 5.5): 1152.14
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 132.80
    ACD/KOC (pH 7.4): 1151.72
    Polar Surface Area: 98 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 65.5±5.0 dyne/cm
    Molar Volume: 268.1±5.0 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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.92E-010  (Modified Grain method)
    Subcooled liquid VP: 5.11E-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):  29.09
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013431 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.689E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -10.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1738
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9401  (months      )
   Biowin4 (Primary Survey Model) :   3.4548  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2250
   Biowin6 (MITI Non-Linear Model):   0.0232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5171
 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):  6.81E-006 Pa (5.11E-008 mm Hg)
  Log Koa (Koawin est  ): 14.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.44 
       Octanol/air (Koa) model:  50.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.6092 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.864 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  580.2
      Log Koc:  2.764 

 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 = 2.004 (BCF = 101)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.878E+009  hours   (1.199E+008 days)
    Half-Life from Model Lake : 3.139E+010  hours   (1.308E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       4.61e-005       1.73         1000       
   Water     9.19            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.811           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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