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Search term: MF = 'C_{12}H_{17}ClN_{2}O_{3}S'
ChemSpider 2D Image | 1-(4-Chloro-2,5-dimethoxyphenyl)-3-(3-hydroxypropyl)thiourea | C12H17ClN2O3S

1-(4-Chloro-2,5-dimethoxyphenyl)-3-(3-hydroxypropyl)thiourea

  • Molecular FormulaC12H17ClN2O3S
  • Average mass304.793 Da
  • Monoisotopic mass304.064850 Da
  • ChemSpider ID1636524

More details:

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

1-(4-Chlor-2,5-dimethoxyphenyl)-3-(3-hydroxypropyl)thioharnstoff [German] [ACD/IUPAC Name]
1-(4-Chloro-2,5-dimethoxyphenyl)-3-(3-hydroxypropyl)thiourea [ACD/IUPAC Name]
1-(4-Chloro-2,5-diméthoxyphényl)-3-(3-hydroxypropyl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-(4-chloro-2,5-dimethoxyphenyl)-N'-(3-hydroxypropyl)- [ACD/Index Name]
1-(4-Chloro-2,5-dimethoxy-phenyl)-3-(3-hydroxy-propyl)-thiourea
664968-70-1 [RN]
N-(4-chloro-2,5-dimethoxyphenyl)-N'-(3-hydroxypropyl)thiourea

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

AJ-292/41694403 [DBID]
ZINC02835467 [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: 448.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 74.5±3.0 kJ/mol
    Flash Point: 225.0±31.5 °C
    Index of Refraction: 1.618
    Molar Refractivity: 80.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.86
    ACD/LogD (pH 5.5): 2.03
    ACD/BCF (pH 5.5): 20.44
    ACD/KOC (pH 5.5): 301.75
    ACD/LogD (pH 7.4): 2.03
    ACD/BCF (pH 7.4): 20.44
    ACD/KOC (pH 7.4): 301.71
    Polar Surface Area: 95 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 55.2±3.0 dyne/cm
    Molar Volume: 229.7±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.5E-010  (Modified Grain method)
    Subcooled liquid VP: 3.38E-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):  3820
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.401 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.973E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -11.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0527
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3085  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7318  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6553
   Biowin6 (MITI Non-Linear Model):   0.4038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0827
 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):  4.51E-006 Pa (3.38E-008 mm Hg)
  Log Koa (Koawin est  ): 13.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.666 
       Octanol/air (Koa) model:  10.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.7345 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.643 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = -0.009 (BCF = 0.979)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.194E+010  hours   (1.331E+009 days)
    Half-Life from Model Lake : 3.485E+011  hours   (1.452E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       1.09e-005       1.29         1000       
   Water     28.1            900          1000       
   Soil      71.8            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


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