ChemSpider 2D Image | 1-(2,5-Dimethoxyphenyl)-3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]thiourea | C17H24N4O2S

1-(2,5-Dimethoxyphenyl)-3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]thiourea

  • Molecular FormulaC17H24N4O2S
  • Average mass348.463 Da
  • Monoisotopic mass348.161987 Da
  • ChemSpider ID2003587

More details:

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

1-(2,5-Dimethoxyphenyl)-3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]thioharnstoff [German] [ACD/IUPAC Name]
1-(2,5-Dimethoxyphenyl)-3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]thiourea [ACD/IUPAC Name]
1-(2,5-Diméthoxyphényl)-3-[3-(3,5-diméthyl-1H-pyrazol-1-yl)propyl]thiourée [French] [ACD/IUPAC Name]
N-(2,5-dimethoxyphenyl)-N'-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]thiourea
Thiourea, N-(2,5-dimethoxyphenyl)-N'-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]- [ACD/Index Name]
1-(2,5-dimethoxyphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
1-(2,5-Dimethoxy-phenyl)-3-[3-(3,5-dimethyl-pyrazol-1-yl)-propyl]-thiourea
523992-13-4 [RN]

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

AJ-292/41694892 [DBID]
ZINC03641006 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 496.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 254.0±31.5 °C
    Index of Refraction: 1.587
    Molar Refractivity: 98.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 100.05
    ACD/KOC (pH 5.5): 939.32
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 100.51
    ACD/KOC (pH 7.4): 943.55
    Polar Surface Area: 92 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 39.2±7.0 dyne/cm
    Molar Volume: 292.4±7.0 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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-009  (Modified Grain method)
    Subcooled liquid VP: 1.92E-007 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):  75.94
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.799E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -10.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1650
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1090  (months      )
   Biowin4 (Primary Survey Model) :   3.5676  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4574
   Biowin6 (MITI Non-Linear Model):   0.1707
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5822
 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):  2.56E-005 Pa (1.92E-007 mm Hg)
  Log Koa (Koawin est  ): 13.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  10.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.809 
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 278.1771 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.684 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.856 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  316.7
      Log Koc:  2.501 

 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 = 1.941 (BCF = 87.26)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.097E+008  hours   (2.957E+007 days)
    Half-Life from Model Lake : 7.742E+009  hours   (3.226E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       5.23e-005       0.923        1000       
   Water     9.35            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.674           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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