ChemSpider 2D Image | 1-{2'-[5-(Aminomethyl)-1,2-oxazol-3-yl]-2-biphenylyl}-2-(6-phenyl-3-pyridazinyl)guanidine | C27H23N7O

1-{2'-[5-(Aminomethyl)-1,2-oxazol-3-yl]-2-biphenylyl}-2-(6-phenyl-3-pyridazinyl)guanidine

  • Molecular FormulaC27H23N7O
  • Average mass461.518 Da
  • Monoisotopic mass461.196411 Da
  • ChemSpider ID5245003

More details:

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

1-{2'-[5-(Aminomethyl)-1,2-oxazol-3-yl]-2-biphenylyl}-2-(6-phenyl-3-pyridazinyl)guanidin [German] [ACD/IUPAC Name]
1-{2'-[5-(Aminomethyl)-1,2-oxazol-3-yl]-2-biphenylyl}-2-(6-phenyl-3-pyridazinyl)guanidine [ACD/IUPAC Name]
1-{2'-[5-(Aminométhyl)-1,2-oxazol-3-yl]-2-biphénylyl}-2-(6-phényl-3-pyridazinyl)guanidine [French] [ACD/IUPAC Name]
Guanidine, N-[2'-[5-(aminomethyl)-3-isoxazolyl][1,1'-biphenyl]-2-yl]-N''-(6-phenyl-3-pyridazinyl)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 726.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.1±3.0 kJ/mol
Flash Point: 393.2±35.7 °C
Index of Refraction: 1.702
Molar Refractivity: 134.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.11
ACD/LogD (pH 5.5): -0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.19
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 3.61
ACD/KOC (pH 7.4): 60.35
Polar Surface Area: 128 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 56.9±7.0 dyne/cm
Molar Volume: 347.8±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  719.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-017  (Modified Grain method)
    Subcooled liquid VP: 4.88E-014 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):  37.94
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  393.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.242E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -22.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5760
   Biowin2 (Non-Linear Model)     :   0.0729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0907  (months      )
   Biowin4 (Primary Survey Model) :   3.1217  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7095
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5805
 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):  6.51E-012 Pa (4.88E-014 mm Hg)
  Log Koa (Koawin est  ): 25.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.61E+005 
       Octanol/air (Koa) model:  3.49E+012 
   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 = 126.6892 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.554E+007
      Log Koc:  7.658 

 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 = 1.580 (BCF = 38.05)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.012E+020  hours   (3.338E+019 days)
    Half-Life from Model Lake :  8.74E+021  hours   (3.642E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       3.67e-010       2.03         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.249           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

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