ChemSpider 2D Image | 1-[4-(Benzyloxy)phenyl]-2-(4,6-dimethyl-2-pyrimidinyl)guanidine | C20H21N5O

1-[4-(Benzyloxy)phenyl]-2-(4,6-dimethyl-2-pyrimidinyl)guanidine

  • Molecular FormulaC20H21N5O
  • Average mass347.414 Da
  • Monoisotopic mass347.174622 Da
  • ChemSpider ID2154050

More details:

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

1-[4-(Benzyloxy)phenyl]-2-(4,6-dimethyl-2-pyrimidinyl)guanidin [German] [ACD/IUPAC Name]
1-[4-(Benzyloxy)phenyl]-2-(4,6-dimethyl-2-pyrimidinyl)guanidine [ACD/IUPAC Name]
1-[4-(Benzyloxy)phényl]-2-(4,6-diméthyl-2-pyrimidinyl)guanidine [French] [ACD/IUPAC Name]
1-[4-(benzyloxy)phenyl]-3-(4,6-dimethylpyrimidin-2-yl)guanidine
351337-22-9 [RN]
Guanidine, N''-(4,6-dimethyl-2-pyrimidinyl)-N-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]
N-[4-(benzyloxy)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)guanidine
(4,6-dimethylpyrimidin-2-yl)(imino{[4-(phenylmethoxy)phenyl]amino}methyl)amine
1-(4-(Benzyloxy)phenyl)-3-(4,6-dimethylpyrimidin-2-yl)guanidine
2-(4,6-dimethylpyrimidin-2-yl)-1-(4-phenylmethoxyphenyl)guanidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01306657 [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: 567.3±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 296.9±30.7 °C
    Index of Refraction: 1.625
    Molar Refractivity: 102.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 175.18
    ACD/KOC (pH 5.5): 1404.41
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 175.20
    ACD/KOC (pH 7.4): 1404.52
    Polar Surface Area: 85 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 45.8±7.0 dyne/cm
    Molar Volume: 289.3±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-010  (Modified Grain method)
    Subcooled liquid VP: 4.85E-008 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):  53.93
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  636.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.704E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -15.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7177
   Biowin2 (Non-Linear Model)     :   0.7974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1107  (months      )
   Biowin4 (Primary Survey Model) :   3.1831  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1745
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7507
 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):  6.47E-006 Pa (4.85E-008 mm Hg)
  Log Koa (Koawin est  ): 18.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.464 
       Octanol/air (Koa) model:  1.09E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.7007 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.841 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.777E+004
      Log Koc:  4.679 

 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 = 2.080 (BCF = 120.4)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.872E+013  hours   (2.03E+012 days)
    Half-Life from Model Lake : 5.315E+014  hours   (2.214E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       2.8e-009        3.68         1000       
   Water     9.01            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1.02            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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