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Search term: UCAIEVHKDLMIFL-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | Clobenpropit | C14H17ClN4S

Clobenpropit

  • Molecular FormulaC14H17ClN4S
  • Average mass308.830 Da
  • Monoisotopic mass308.086243 Da
  • ChemSpider ID2688

More details:

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

145231-45-4 [RN]
3-(1H-Imidazol-4-yl)propyl N-(4-chlorobenzyl)carbamimidothioate [ACD/IUPAC Name]
3-(1H-Imidazol-4-yl)propyl-N-(4-chlorbenzyl)carbamimidothioat [German] [ACD/IUPAC Name]
3-(1H-Imidazol-5-yl)propyl 4-chlorobenzylcarbamimidothioate
Carbamimidothioic acid, N'-[(4-chlorophenyl)methyl]-, 3-(1H-imidazol-5-yl)propyl ester [ACD/Index Name]
Clobenpropit [Wiki]
N-(4-Chlorobenzyl)carbamimidothioate de 3-(1H-imidazol-4-yl)propyle [French] [ACD/IUPAC Name]
1-(4-Chloro-benzyl)-2-[3-(1H-imidazol-4-yl)-propyl]-isothiourea
1-(4-Chloro-benzyl)-2-[3-(3H-imidazol-4-yl)-propyl]-isothiourea
145231-35-2 [RN]
More...

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

CHEBI:64177 [DBID]
RKU631JF4H [DBID]
NCGC00024770-01 [DBID]
Tocris-0752 [DBID]
UNII:RKU631JF4H [DBID]
UNII-RKU631JF4H [DBID]
VUF 9153 [DBID]
VUF 9153|VUF-9153 [DBID]
VUF-9153 [DBID]
  • Miscellaneous

    • Chemical Class:

      An imidothiocarbamic ester that consists of isothiourea bearing <element>S</element>-3-(imidazol-4-yl)propyl and <element>N</element>-4-chlorobenzyl substituents. An extremely potent histamine H<small sub>3</smallsub> antagonist/inverse agonist (pA<smallsub>2</smallsub> = 9.93). Also displays partial agonist activity at H<smallsub>4</smallsub> receptors; induces eosinophil shape change with an EC<s mallsub>50</smallsub> of 3 nM. ChEBI CHEBI:64177
      An imidothiocarbamic ester that consists of isothiourea bearing S-3-(imidazol-4-yl)propyl and N-4-chlorobenzyl substituents. An extremely potent histamine H3 antagonist/inverse agonist (pA2 = 9.93). A lso displays partial agonist activity at H4 receptors; induces eosinophil shape change with an EC50 of 3 nM. ChEBI CHEBI:64177

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

Density: 1.3±0.1 g/cm3
Boiling Point: 551.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 287.2±32.9 °C
Index of Refraction: 1.645
Molar Refractivity: 85.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 15.45
ACD/KOC (pH 7.4): 144.42
Polar Surface Area: 92 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 51.0±7.0 dyne/cm
Molar Volume: 235.7±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-010  (Modified Grain method)
    Subcooled liquid VP: 2.55E-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):  5.213
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.541 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.362E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -11.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4728
   Biowin2 (Non-Linear Model)     :   0.0565
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2352  (months      )
   Biowin4 (Primary Survey Model) :   3.1683  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1637
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2159
 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):  3.4E-006 Pa (2.55E-008 mm Hg)
  Log Koa (Koawin est  ): 15.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.882 
       Octanol/air (Koa) model:  1.48E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.2823 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.016 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.148E+004
      Log Koc:  4.712 

 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 = 2.294 (BCF = 196.7)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.256E+010  hours   (1.357E+009 days)
    Half-Life from Model Lake : 3.552E+011  hours   (1.48E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       7.2e-006        2.03         1000       
   Water     8.63            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.97            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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