ChemSpider 2D Image | Cycloguanil | C11H14ClN5

Cycloguanil

  • Molecular FormulaC11H14ClN5
  • Average mass251.715 Da
  • Monoisotopic mass251.093781 Da
  • ChemSpider ID8697

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

1-(4-Chlorophenyl)-1,6-dihydro-6,6-dimethyl-1,3,5-triazine-2,4-diamine
1-(4-Chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
1-(4-Chlorophényl)-6,6-diméthyl-1,6-dihydro-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
1,3,5-Triazine-2,4-diamine, 1-(4-chlorophenyl)-1,6-dihydro-6,6-dimethyl- [ACD/Index Name]
1-p-Chlorophenyl-2,4-diamino-6,6-dimethyl-1,6-dihydro-1,3,5-triazine
2,4-Diamino-1-p-chlorophenyl-1,6-dihydro-6,6-dimethyl-1,3,5-triazine
26RM326WVN
4,6-Diamino-1-(p-chlorophenyl)-1,2-dihydro-2,2-dimethyl-s-triazine
580-48-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D 20 [DBID]
M 10580 [DBID]
AIDS007020 [DBID]
AIDS-007020 [DBID]
BRN 0229760 [DBID]
Maybridge1_004316 [DBID]
NSC 3074 [DBID]
NSC3074 [DBID]
NSC3074(HYDROCHLORIDE) [DBID]
WR 5473 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A triazine in which a 1,6-dihydro-1,3,5-triazine ring is substituted at N-1 by a 4-chlorophenyl group, at C-2 and -4 by amino groups and at C-6 by gem-dimethyl groups. A dihydrofolate red; uctase inhi bitor, it is a metabolite of the antimalarial drug proguanil. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:135029
      A triazine in which a 1,6-dihydro-1,3,5-triazine ring is substituted at N-1 by a 4-chlorophenyl group, at C-2 and -4 by amino groups and at C-6 by gem-dimethyl groups. A dihydrofolate reductase inhibi tor, it is a metabolite of the antimalarial drug proguanil. ChEBI CHEBI:135029

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

Density: 1.4±0.1 g/cm3
Boiling Point: 400.7±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 196.1±29.3 °C
Index of Refraction: 1.667
Molar Refractivity: 66.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.95
ACD/LogD (pH 5.5): -1.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.75
Polar Surface Area: 80 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 53.9±7.0 dyne/cm
Molar Volume: 179.4±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) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-006  (Modified Grain method)
    MP  (exp database):  146 deg C
    Subcooled liquid VP: 3.08E-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):  3498
       log Kow used: 0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14048 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.723E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -10.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2614
   Biowin2 (Non-Linear Model)     :   0.0133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2242  (months      )
   Biowin4 (Primary Survey Model) :   3.1658  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0708
   Biowin6 (MITI Non-Linear Model):   0.0173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4413
 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):  0.00411 Pa (3.08E-005 mm Hg)
  Log Koa (Koawin est  ): 11.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000731 
       Octanol/air (Koa) model:  0.102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0257 
       Mackay model           :  0.0552 
       Octanol/air (Koa) model:  0.89 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.1243 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0405 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3544
      Log Koc:  3.550 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.723E+009  hours   (7.181E+007 days)
    Half-Life from Model Lake :  1.88E+010  hours   (7.834E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       5.9e-006        3.02         1000       
   Water     43.7            1.44e+003    1000       
   Soil      56.2            2.88e+003    1000       
   Sediment  0.0928          1.3e+004     0          
     Persistence Time: 1.28e+003 hr




                    

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