ChemSpider 2D Image | PROGUANIL | C11H16ClN5

PROGUANIL

  • Molecular FormulaC11H16ClN5
  • Average mass253.731 Da
  • Monoisotopic mass253.109421 Da
  • ChemSpider ID4754

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1-{(E)-amino[(4-chlorophenyl)amino]methylidene}-2-propan-2-ylguanidine
207-915-6 [EINECS]
500-92-5 [RN]
Chlorguanide
Diamide N-(4-chlorophényl)-N'-isopropylimidodicarbonimidique [French] [ACD/IUPAC Name]
guanidine, N-[(1E)-amino[(4-chlorophenyl)amino]methylene]-N''-(1-methylethyl)-
Imidodicarbonimidic diamide, N-(4-chlorophenyl)-N'-(1-methylethyl)- [ACD/Index Name]
N-(4-Chlorophenyl)-N'-isopropylimidodicarbonimidic diamide [ACD/IUPAC Name]
N-(4-Chlorphenyl)-N'-isopropylimidodikohlenstoffimiddiamid [German] [ACD/IUPAC Name]
proguanil [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

418 [DBID]
AIDS008307 [DBID]
AIDS-008307 [DBID]
BRN 2811599 [DBID]
C07631 [DBID]
DivK1c_006763 [DBID]
KBio1_001707 [DBID]
KBio2_002068 [DBID]
KBio2_004636 [DBID]
KBio2_007204 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      P01BB01 Wikidata Q420607
    • Chemical Class:

      A biguanide compound which has isopropyl and <ital>p</ital>-chlorophenyl substituents on the terminal N atoms. A prophylactic antimalarial drug, it works by inhibiting the enzyme dihydrofolate reducta se, which is involved in the reproduction of the malaria parasites <ital>Plasmodium falciparum</ital> and <ital>P. vivax</ital> within the red blood cells. ChEBI CHEBI:8455
      A biguanide compound which has isopropyl and p-chlorophenyl substituents on the terminal N atoms. A prophylactic antimalarial drug, it works by inhibiting the enzyme dihydrofolate reducta; se, which i s involved in the reproduction of the malaria parasites Plasmodium falciparum and P. vivax within the red blood cells. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:8455
      A biguanide compound which has isopropyl and p-chlorophenyl substituents on the terminal N atoms. A prophylactic antimalarial drug, it works by inhibiting the enzyme dihydrofolate reductase, which is involved in the reproduction of the malaria parasites Plasmodium falciparum and P. vivax within the red blood cells. ChEBI CHEBI:8455
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 325.1±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.7±3.0 kJ/mol
Flash Point: 150.4±28.4 °C
Index of Refraction: 1.608
Molar Refractivity: 67.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.66
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.04
Polar Surface Area: 84 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 46.0±7.0 dyne/cm
Molar Volume: 196.5±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.96E-006  (Modified Grain method)
    Subcooled liquid VP: 5.28E-005 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):  250
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47228 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.959E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -13.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2106
   Biowin2 (Non-Linear Model)     :   0.0108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2969  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2079  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2112
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5507
 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):  0.00704 Pa (5.28E-005 mm Hg)
  Log Koa (Koawin est  ): 16.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000426 
       Octanol/air (Koa) model:  4.67E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0152 
       Mackay model           :  0.033 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.7295 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.263 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0241 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5143
      Log Koc:  3.711 

 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 = 1.063 (BCF = 11.56)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.716E+012  hours   (1.548E+011 days)
    Half-Life from Model Lake : 4.053E+013  hours   (1.689E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       2.23e-009       4.52         1000       
   Water     18.4            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 1.56e+003 hr




                    

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