ChemSpider 2D Image | TCMDC-123808 | C17H22N6O

TCMDC-123808

  • Molecular FormulaC17H22N6O
  • Average mass326.396 Da
  • Monoisotopic mass326.185516 Da
  • ChemSpider ID2950738

More details:

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

1-[amino-[(4-methyl-2-quinazolinyl)amino]methylidene]-3-cyclohexylurea
1-{(E)-Amino[(4-methylquinazolin-2-yl)amino]methylene}-3-cyclohexylurea
1-{(Z)-Amino[(4-methylquinazolin-2-yl)amino]methylene}-3-cyclohexylurea
1-{Amino[(4-methyl-2-chinazolinyl)amino]methylen}-3-cyclohexylharnstoff [German] [ACD/IUPAC Name]
1-{Amino[(4-methyl-2-quinazolinyl)amino]methylene}-3-cyclohexylurea [ACD/IUPAC Name]
1-{Amino[(4-méthyl-2-quinazolinyl)amino]méthylène}-3-cyclohexylurée [French] [ACD/IUPAC Name]
TCMDC-123808
urea, N-[(1Z)-amino[(4-methyl-2-quinazolinyl)amino]methylene]-N'-cyclohexyl-
Urea, N-[amino[(4-methyl-2-quinazolinyl)amino]methylene]-N'-cyclohexyl- [ACD/Index Name]
(1E)-1-[AMINO-[(4-METHYLQUINAZOLIN-2-YL)AMINO]METHYLIDENE]-3-CYCLOHEXYLUREA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04677246 [DBID]
  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.791365731 GlaxoSmithKline Malaria Set

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.693
Molar Refractivity: 91.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 13.79
ACD/KOC (pH 5.5): 211.37
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.84
ACD/KOC (pH 7.4): 273.42
Polar Surface Area: 105 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 56.3±7.0 dyne/cm
Molar Volume: 237.4±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.61E-011  (Modified Grain method)
    Subcooled liquid VP: 6.29E-009 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):  986.4
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7971e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.007E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -13.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4131
   Biowin2 (Non-Linear Model)     :   0.0494
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2681  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1999  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2312
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7558
 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):  8.39E-007 Pa (6.29E-009 mm Hg)
  Log Koa (Koawin est  ): 14.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58 
       Octanol/air (Koa) model:  66.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.6549 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.049 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.801E+004
      Log Koc:  4.763 

 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 = 0.147 (BCF = 1.403)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.361E+011  hours   (3.9E+010 days)
    Half-Life from Model Lake : 1.021E+013  hours   (4.255E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.01e-006       4.1          1000       
   Water     39.4            900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  0.0852          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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