ChemSpider 2D Image | 2-Phenyl-5-pyrimidinamine | C10H9N3

2-Phenyl-5-pyrimidinamine

  • Molecular FormulaC10H9N3
  • Average mass171.199 Da
  • Monoisotopic mass171.079651 Da
  • ChemSpider ID687871

More details:

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

2-Phenyl-5-pyrimidinamin [German] [ACD/IUPAC Name]
2-Phenyl-5-pyrimidinamine [ACD/IUPAC Name]
2-Phényl-5-pyrimidinamine [French] [ACD/IUPAC Name]
2-phenylpyrimidin-5-amine
59808-52-5 [RN]
5-Pyrimidinamine, 2-phenyl- [ACD/Index Name]
MFCD00520252 [MDL number]
2-Phenyl-pyrimidin-5-ylamine
5-Amino-2-phenylpyrimidine
60295-49-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00284082 [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: 246.2±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.3±3.0 kJ/mol
    Flash Point: 126.1±9.8 °C
    Index of Refraction: 1.634
    Molar Refractivity: 51.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.03
    ACD/LogD (pH 5.5): 1.27
    ACD/BCF (pH 5.5): 5.47
    ACD/KOC (pH 5.5): 117.36
    ACD/LogD (pH 7.4): 1.27
    ACD/BCF (pH 7.4): 5.47
    ACD/KOC (pH 7.4): 117.44
    Polar Surface Area: 52 Å2
    Polarizability: 20.3±0.5 10-24cm3
    Surface Tension: 57.4±3.0 dyne/cm
    Molar Volume: 143.4±3.0 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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000254 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):  1.291e+004
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51552 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.92E-011  atm-m3/mole
   Group Method:   2.18E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.322E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -8.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5604
   Biowin2 (Non-Linear Model)     :   0.6153
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7079  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4972  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1026
   Biowin6 (MITI Non-Linear Model):   0.0572
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1084
 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):  0.0339 Pa (0.000254 mm Hg)
  Log Koa (Koawin est  ): 9.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E-005 
       Octanol/air (Koa) model:  0.000468 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00319 
       Mackay model           :  0.00704 
       Octanol/air (Koa) model:  0.0361 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4586 E-12 cm3/molecule-sec
      Half-Life =     0.859 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.302 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00511 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  183.4
      Log Koc:  2.263 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.673E+006  hours   (4.03E+005 days)
    Half-Life from Model Lake : 1.055E+008  hours   (4.397E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00106         20.6         1000       
   Water     42.6            900          1000       
   Soil      57.3            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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