ChemSpider 2D Image | guanidine, N-(3,4-dimethylphenyl)-N'-(4-hydroxy-6-propyl-2-pyrimidinyl)- | C16H21N5O

guanidine, N-(3,4-dimethylphenyl)-N'-(4-hydroxy-6-propyl-2-pyrimidinyl)-

  • Molecular FormulaC16H21N5O
  • Average mass299.371 Da
  • Monoisotopic mass299.174622 Da
  • ChemSpider ID12214235

More details:

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

1-(3,4-Dimethylphenyl)-3-(4-oxo-6-propyl-1,4-dihydro-2-pyrimidinyl)guanidin [German] [ACD/IUPAC Name]
1-(3,4-Dimethylphenyl)-3-(4-oxo-6-propyl-1,4-dihydro-2-pyrimidinyl)guanidine [ACD/IUPAC Name]
1-(3,4-Diméthylphényl)-3-(4-oxo-6-propyl-1,4-dihydro-2-pyrimidinyl)guanidine [French] [ACD/IUPAC Name]
Guanidine, N-(1,6-dihydro-6-oxo-4-propyl-2-pyrimidinyl)-N'-(3,4-dimethylphenyl)- [ACD/Index Name]
guanidine, N-(3,4-dimethylphenyl)-N'-(4-hydroxy-6-propyl-2-pyrimidinyl)-
1-(3,4-dimethylphenyl)-2-(4-oxo-6-propyl-1H-pyrimidin-2-yl)guanidine
1-(3,4-dimethylphenyl)-3-(4-hydroxy-6-propylpyrimidin-2-yl)guanidine
1-(3,4-dimethylphenyl)-3-(6-oxo-4-propyl-1,6-dihydropyrimidin-2-yl)guanidine
925008-39-5 [RN]
N-(3,4-Dimethyl-phenyl)-N'-(4-hydroxy-6-propyl-pyrimidin-2-yl)-guanidine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.621
    Molar Refractivity: 85.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.58
    ACD/LogD (pH 5.5): 0.66
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.42
    ACD/LogD (pH 7.4): 1.90
    ACD/BCF (pH 7.4): 13.80
    ACD/KOC (pH 7.4): 184.58
    Polar Surface Area: 89 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 45.4±7.0 dyne/cm
    Molar Volume: 243.5±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.78E-013  (Modified Grain method)
    Subcooled liquid VP: 2.22E-010 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):  3.02
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3398.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.66E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.015E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -16.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6908
   Biowin2 (Non-Linear Model)     :   0.6673
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1987  (months      )
   Biowin4 (Primary Survey Model) :   3.3758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0034
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1406
 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):  2.96E-008 Pa (2.22E-010 mm Hg)
  Log Koa (Koawin est  ): 20.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  101 
       Octanol/air (Koa) model:  1.33E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.0008 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.568 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.281E+004
      Log Koc:  4.107 

 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 = 2.557 (BCF = 360.9)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  7.66E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.323E+015  hours   (5.51E+013 days)
    Half-Life from Model Lake : 1.443E+016  hours   (6.011E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       2.37e-008       1.08         1000       
   Water     8.17            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.27            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

    Click to predict properties on the Chemicalize site


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