ChemSpider 2D Image | guanidine, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(4-hydroxy-6-phenyl-2-pyrimidinyl)- | C19H17N5O3

guanidine, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(4-hydroxy-6-phenyl-2-pyrimidinyl)-

  • Molecular FormulaC19H17N5O3
  • Average mass363.370 Da
  • Monoisotopic mass363.133148 Da
  • ChemSpider ID1642919

More details:

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

1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(4-oxo-6-phenyl-1,4-dihydro-2-pyrimidinyl)guanidin [German] [ACD/IUPAC Name]
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(4-oxo-6-phenyl-1,4-dihydro-2-pyrimidinyl)guanidine [ACD/IUPAC Name]
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(4-oxo-6-phényl-1,4-dihydro-2-pyrimidinyl)guanidine [French] [ACD/IUPAC Name]
guanidine, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(1,4-dihydro-4-oxo-6-phenyl-2-pyrimidinyl)-
Guanidine, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N''-(1,4-dihydro-4-oxo-6-phenyl-2-pyrimidinyl)- [ACD/Index Name]
guanidine, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(4-hydroxy-6-phenyl-2-pyrimidinyl)-
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-oxo-6-phenyl-1H-pyrimidin-2-yl)guanidine
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-6-phenylpyrimidin-2-yl)guanidine
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-oxo-6-phenyl-1,4-dihydropyrimidin-2-yl)guanidine
695171-45-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07100015 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 568.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 297.5±32.9 °C
    Index of Refraction: 1.709
    Molar Refractivity: 97.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.74
    ACD/LogD (pH 5.5): 2.03
    ACD/BCF (pH 5.5): 20.55
    ACD/KOC (pH 5.5): 302.42
    ACD/LogD (pH 7.4): 1.87
    ACD/BCF (pH 7.4): 14.29
    ACD/KOC (pH 7.4): 210.36
    Polar Surface Area: 110 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 60.9±7.0 dyne/cm
    Molar Volume: 250.2±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-014  (Modified Grain method)
    Subcooled liquid VP: 9.69E-012 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):  316.1
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2244.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.571E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -21.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7327
   Biowin2 (Non-Linear Model)     :   0.9036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1670  (months      )
   Biowin4 (Primary Survey Model) :   3.3742  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0248
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0555
 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):  1.29E-009 Pa (9.69E-012 mm Hg)
  Log Koa (Koawin est  ): 22.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E+003 
       Octanol/air (Koa) model:  1.01E+010 
   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 = 316.2646 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.350 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  1.164E+005
      Log Koc:  5.066 

 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 = 0.392 (BCF = 2.466)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.109E+019  hours   (2.962E+018 days)
    Half-Life from Model Lake : 7.755E+020  hours   (3.231E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       2.64e-011       0.764        1000       
   Water     36.3            1.44e+003    1000       
   Soil      63.6            2.88e+003    1000       
   Sediment  0.0894          1.3e+004     0          
     Persistence Time: 1.45e+003 hr

    Click to predict properties on the Chemicalize site


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