ChemSpider 2D Image | 2-amino-5-iodo-6-phenylpyrimidin-4-ol | C10H8IN3O

2-amino-5-iodo-6-phenylpyrimidin-4-ol

  • Molecular FormulaC10H8IN3O
  • Average mass313.095 Da
  • Monoisotopic mass312.971191 Da
  • ChemSpider ID112266

More details:

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

2-Amino-5-iod-6-phenyl-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-amino-5-iodo-6-phenyl-1,4-dihydropyrimidin-4-one
2-Amino-5-iodo-6-phenyl-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-Amino-5-iodo-6-phényl-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2-Amino-5-iodo-6-phenylpyrimidin-4(1H)-one
2-amino-5-iodo-6-phenylpyrimidin-4-ol
4(1H)-Pyrimidinone, 2-amino-5-iodo-6-phenyl- [ACD/Index Name]
72943-43-2 [RN]
T6N CNJ BZ DQ EI FR [WLN]
T6VM DNJ CZ ER& FI [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS186348 [DBID]
AIDS-186348 [DBID]
BIM-0018454.P001 [DBID]
CBMicro_018501 [DBID]
ZINC06667422 [DBID]

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

    Density: 2.0±0.1 g/cm3
    Boiling Point: 405.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.8±3.0 kJ/mol
    Flash Point: 199.3±31.5 °C
    Index of Refraction: 1.763
    Molar Refractivity: 65.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.06
    ACD/LogD (pH 5.5): 1.81
    ACD/BCF (pH 5.5): 14.00
    ACD/KOC (pH 5.5): 229.68
    ACD/LogD (pH 7.4): 1.61
    ACD/BCF (pH 7.4): 8.79
    ACD/KOC (pH 7.4): 144.16
    Polar Surface Area: 67 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 64.0±7.0 dyne/cm
    Molar Volume: 157.7±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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-010  (Modified Grain method)
    Subcooled liquid VP: 3.26E-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):  2285
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75702 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.184E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -13.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7266
   Biowin2 (Non-Linear Model)     :   0.5895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5293  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4009  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1782
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  4.35E-006 Pa (3.26E-008 mm Hg)
  Log Koa (Koawin est  ): 14.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.69 
       Octanol/air (Koa) model:  103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.8392 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.398 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.294000 E-17 cm3/molecule-sec
      Half-Life =     3.898 Days (at 7E11 mol/cm3)
      Half-Life =     93.551 Hrs
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.173E+004
      Log Koc:  4.069 

 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: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.02E+012  hours   (1.258E+011 days)
    Half-Life from Model Lake : 3.295E+013  hours   (1.373E+012 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       1.77e-007       2.71         1000       
   Water     42.8            900          1000       
   Soil      57.1            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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