ChemSpider 2D Image | 2-(4,6-Dimethyl-2-pyrimidinyl)-1-ethyl-1-phenylguanidine | C15H19N5

2-(4,6-Dimethyl-2-pyrimidinyl)-1-ethyl-1-phenylguanidine

  • Molecular FormulaC15H19N5
  • Average mass269.345 Da
  • Monoisotopic mass269.164032 Da
  • ChemSpider ID2378934

More details:

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

2-(4,6-Dimethyl-2-pyrimidinyl)-1-ethyl-1-phenylguanidin [German] [ACD/IUPAC Name]
2-(4,6-Dimethyl-2-pyrimidinyl)-1-ethyl-1-phenylguanidine [ACD/IUPAC Name]
2-(4,6-Diméthyl-2-pyrimidinyl)-1-éthyl-1-phénylguanidine [French] [ACD/IUPAC Name]
3-(4,6-dimethylpyrimidin-2-yl)-1-ethyl-1-phenylguanidine
Guanidine, N''-(4,6-dimethyl-2-pyrimidinyl)-N-ethyl-N-phenyl- [ACD/Index Name]
{[(4,6-dimethylpyrimidin-2-yl)amino]iminomethyl}ethylphenylamine
2-(4,6-dimethylpyrimidin-2-yl)-1-ethyl-1-phenylguanidine
333432-29-4 [RN]
AC1MIRRC
AGN-PC-0KPKLQ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12971162 [DBID]
BAS 01095072 [DBID]
EU-0078296 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 448.1±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.7±3.0 kJ/mol
    Flash Point: 224.8±29.6 °C
    Index of Refraction: 1.602
    Molar Refractivity: 81.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.38
    ACD/LogD (pH 5.5): 1.70
    ACD/BCF (pH 5.5): 11.46
    ACD/KOC (pH 5.5): 199.42
    ACD/LogD (pH 7.4): 1.70
    ACD/BCF (pH 7.4): 11.46
    ACD/KOC (pH 7.4): 199.44
    Polar Surface Area: 67 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 42.2±7.0 dyne/cm
    Molar Volume: 236.2±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13E-007  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  676.7
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39548 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.687E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -11.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8567
   Biowin2 (Non-Linear Model)     :   0.8945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4762  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3270  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0929
   Biowin6 (MITI Non-Linear Model):   0.0303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3154
 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):  0.00145 Pa (1.09E-005 mm Hg)
  Log Koa (Koawin est  ): 14.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0694 
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.6670 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.722 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4088
      Log Koc:  3.611 

 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 = 1.503 (BCF = 31.82)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.507E+009  hours   (3.128E+008 days)
    Half-Life from Model Lake : 8.189E+010  hours   (3.412E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       1.09e-006       1.44         1000       
   Water     13.5            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.226           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


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