ChemSpider 2D Image | MFCD00454812 | C12H13N3O

MFCD00454812

  • Molecular FormulaC12H13N3O
  • Average mass215.251 Da
  • Monoisotopic mass215.105865 Da
  • ChemSpider ID648375

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

4-((4,6-DIMETHYL-2-PYRIMIDINYL)AMINO)PHENOL
4-[(4,6-Dimethyl-2-pyrimidinyl)amino]phenol [German] [ACD/IUPAC Name]
4-[(4,6-Dimethyl-2-pyrimidinyl)amino]phenol [ACD/IUPAC Name]
4-[(4,6-Diméthyl-2-pyrimidinyl)amino]phénol [French] [ACD/IUPAC Name]
4-[(4,6-Dimethylpyrimidin-2-yl)amino]phenol
4'-hydroxypyrimethanil
81261-84-9 [RN]
MFCD00454812
Phenol, 4-[(4,6-dimethyl-2-pyrimidinyl)amino]- [ACD/Index Name]
PYRIMETHANIL, 4'-HYDROXY
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

61526I0CQ4 [DBID]
BAS 01117813 [DBID]
EU-0037215 [DBID]
UNII:61526I0CQ4 [DBID]
UNII-61526I0CQ4 [DBID]
ZINC00180420 [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: 425.3±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 211.0±29.3 °C
    Index of Refraction: 1.654
    Molar Refractivity: 63.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.10
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 37.29
    ACD/KOC (pH 5.5): 450.45
    ACD/LogD (pH 7.4): 2.43
    ACD/BCF (pH 7.4): 41.10
    ACD/KOC (pH 7.4): 496.48
    Polar Surface Area: 58 Å2
    Polarizability: 25.1±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 172.9±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-006  (Modified Grain method)
    Subcooled liquid VP: 1.8E-005 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):  353
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47082 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.746E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -7.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6365
   Biowin2 (Non-Linear Model)     :   0.5269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4952  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3314  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1023
   Biowin6 (MITI Non-Linear Model):   0.0387
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5817
 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):  0.0024 Pa (1.8E-005 mm Hg)
  Log Koa (Koawin est  ): 10.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00125 
       Octanol/air (Koa) model:  0.00537 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0432 
       Mackay model           :  0.0909 
       Octanol/air (Koa) model:  0.301 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.4120 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0671 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  869
      Log Koc:  2.939 

 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 = 1.116 (BCF = 13.06)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.355E+006  hours   (1.398E+005 days)
    Half-Life from Model Lake : 3.661E+007  hours   (1.525E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.00223         1.28         1000       
   Water     17.8            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

    Click to predict properties on the Chemicalize site


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