ChemSpider 2D Image | 1-[3-(Benzyloxy)phenyl]-2-(4,6-dimethyl-2-pyrimidinyl)guanidine | C20H21N5O

1-[3-(Benzyloxy)phenyl]-2-(4,6-dimethyl-2-pyrimidinyl)guanidine

  • Molecular FormulaC20H21N5O
  • Average mass347.414 Da
  • Monoisotopic mass347.174622 Da
  • ChemSpider ID2158117

More details:






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

1-[3-(Benzyloxy)phenyl]-2-(4,6-dimethyl-2-pyrimidinyl)guanidin [German] [ACD/IUPAC Name]
1-[3-(Benzyloxy)phenyl]-2-(4,6-dimethyl-2-pyrimidinyl)guanidine [ACD/IUPAC Name]
1-[3-(Benzyloxy)phényl]-2-(4,6-diméthyl-2-pyrimidinyl)guanidine [French] [ACD/IUPAC Name]
1-[3-(benzyloxy)phenyl]-3-(4,6-dimethylpyrimidin-2-yl)guanidine
Guanidine, N''-(4,6-dimethyl-2-pyrimidinyl)-N-[3-(phenylmethoxy)phenyl]- [ACD/Index Name]
Guanidine, N-(4,6-dimethyl-2-pyrimidinyl)-N'-[3-(phenylmethoxy)phenyl]-
1-(3-(benzyloxy)phenyl)-3-(4,6-dimethylpyrimidin-2-yl)guanidine
1-(4,6-DIMETHYLPYRIMIDIN-2-YL)-3-(3-PHENYLMETHOXYPHENYL)GUANIDINE
2-(4,6-dimethylpyrimidin-2-yl)-1-(3-phenylmethoxyphenyl)guanidine
354993-67-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/14244088 [DBID]
BIM-0043402.P001 [DBID]
CBMicro_043351 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 563.8±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 294.8±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: 3.80
    ACD/LogD (pH 5.5): 3.44
    ACD/BCF (pH 5.5): 242.99
    ACD/KOC (pH 5.5): 1775.03
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 242.99
    ACD/KOC (pH 7.4): 1775.06
    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 = 226.9694 E-12 cm3/molecule-sec
          Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.566 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        1.13         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
    
    
    
    
                        

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