ChemSpider 2D Image | 4-Methyl-6-phenoxy-2-pyrimidinamine | C11H11N3O

4-Methyl-6-phenoxy-2-pyrimidinamine

  • Molecular FormulaC11H11N3O
  • Average mass201.225 Da
  • Monoisotopic mass201.090210 Da
  • ChemSpider ID589581

More details:

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

22370-25-8 [RN]
2-Amino-4-phenoxy-6-methylpyrimidine
2-Pyrimidinamine, 4-methyl-6-phenoxy- [ACD/Index Name]
4-Methyl-6-phenoxy-2-pyrimidinamin [German] [ACD/IUPAC Name]
4-Methyl-6-phenoxy-2-pyrimidinamine [ACD/IUPAC Name]
4-Méthyl-6-phénoxy-2-pyrimidinamine [French] [ACD/IUPAC Name]
4-Methyl-6-phenoxypyrimidin-2-amine
3,4-dihydro-2H-benzo[b][1,4]oxazin-6-ol
AC1LDXM4
AGN-PC-0JUSWY
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-670/25003526 [DBID]
CCRIS 4693 [DBID]
ChemDiv2_003414 [DBID]
MLS000060860 [DBID]
SDCCGMLS-0031116.P002 [DBID]
SMR000069726 [DBID]
ZINC00040344 [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: 394.4±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.4±3.0 kJ/mol
    Flash Point: 192.3±25.7 °C
    Index of Refraction: 1.620
    Molar Refractivity: 57.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.14
    ACD/LogD (pH 5.5): 2.12
    ACD/BCF (pH 5.5): 23.11
    ACD/KOC (pH 5.5): 312.13
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 27.88
    ACD/KOC (pH 7.4): 376.59
    Polar Surface Area: 61 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 55.4±3.0 dyne/cm
    Molar Volume: 165.0±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000149 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):  326.5
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1291.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.05E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.225E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -4.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7327
   Biowin2 (Non-Linear Model)     :   0.9463
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5086  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4625  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2418
   Biowin6 (MITI Non-Linear Model):   0.1035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0101
 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):  0.0199 Pa (0.000149 mm Hg)
  Log Koa (Koawin est  ): 6.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000151 
       Octanol/air (Koa) model:  2.25E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00542 
       Mackay model           :  0.0119 
       Octanol/air (Koa) model:  0.00018 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.7068 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.447 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00868 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122
      Log Koc:  2.087 

 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 = 1.212 (BCF = 16.3)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  8.05E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1033  hours   (43.05 days)
    Half-Life from Model Lake : 1.139E+004  hours   (474.6 days)

 Removal In Wastewater Treatment:
    Total removal:               3.08  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.147           2.89         1000       
   Water     23.5            900          1000       
   Soil      76.2            1.8e+003     1000       
   Sediment  0.186           8.1e+003     0          
     Persistence Time: 930 hr

    Click to predict properties on the Chemicalize site


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