ChemSpider 2D Image | 1-(4,6-dimethylpyrimidin-2-yl)-3-(2-methoxy-5-methylphenyl)guanidine | C15H19N5O

1-(4,6-dimethylpyrimidin-2-yl)-3-(2-methoxy-5-methylphenyl)guanidine

  • Molecular FormulaC15H19N5O
  • Average mass285.344 Da
  • Monoisotopic mass285.158966 Da
  • ChemSpider ID2179192

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

1-(4,6-dimethylpyrimidin-2-yl)-3-(2-methoxy-5-methylphenyl)guanidine
2-(4,6-Dimethyl-2-pyrimidinyl)-1-(2-methoxy-5-methylphenyl)guanidin [German] [ACD/IUPAC Name]
2-(4,6-Dimethyl-2-pyrimidinyl)-1-(2-methoxy-5-methylphenyl)guanidine [ACD/IUPAC Name]
2-(4,6-Diméthyl-2-pyrimidinyl)-1-(2-méthoxy-5-méthylphényl)guanidine [French] [ACD/IUPAC Name]
Guanidine, N''-(4,6-dimethyl-2-pyrimidinyl)-N-(2-methoxy-5-methylphenyl)- [ACD/Index Name]
Guanidine, N-(4,6-dimethyl-2-pyrimidinyl)-N'-(2-methoxy-5-methylphenyl)-
N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxy-5-methylphenyl)guanidine
1-(4,6-dimethylpyrimidin-2-yl)-2-(2-methoxy-5-methylphenyl)guanidine
2-(4,6-dimethylpyrimidin-2-yl)-1-(2-methoxy-5-methylphenyl)guanidine
2-(4,6-dimethylpyrimidin-2-yl)-1-(2-methoxy-5-methyl-phenyl)guanidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03181728 [DBID]
EU-0009975 [DBID]
ZINC04424702 [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: 484.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 247.0±31.5 °C
    Index of Refraction: 1.607
    Molar Refractivity: 81.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.24
    ACD/LogD (pH 5.5): 2.19
    ACD/BCF (pH 5.5): 27.18
    ACD/KOC (pH 5.5): 370.04
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 27.18
    ACD/KOC (pH 7.4): 370.05
    Polar Surface Area: 85 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 41.8±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.78E-008  (Modified Grain method)
    Subcooled liquid VP: 3.08E-006 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):  1228
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42435 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.684E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -13.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6739
   Biowin2 (Non-Linear Model)     :   0.7368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1510  (months      )
   Biowin4 (Primary Survey Model) :   3.1992  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0584
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8403
 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):  0.000411 Pa (3.08E-006 mm Hg)
  Log Koa (Koawin est  ): 16.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00731 
       Octanol/air (Koa) model:  5.51E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.209 
       Mackay model           :  0.369 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.5540 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.074 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.289 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1964
      Log Koc:  3.293 

 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 = 1.187 (BCF = 15.38)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.222E+012  hours   (1.342E+011 days)
    Half-Life from Model Lake : 3.514E+013  hours   (1.464E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       2.42e-009       2.15         1000       
   Water     15.3            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  0.119           1.3e+004     0          
     Persistence Time: 2.32e+003 hr

    Click to predict properties on the Chemicalize site


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