ChemSpider 2D Image | MFCD00023216 | C12H13N3O

MFCD00023216

  • Molecular FormulaC12H13N3O
  • Average mass215.251 Da
  • Monoisotopic mass215.105865 Da
  • ChemSpider ID217781

More details:

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

2-(P-METHOXYBENZYL)AMINOPYRIMIDINE
2-Pyrimidinamine, N-[(4-methoxyphenyl)methyl]- [ACD/Index Name]
6957-21-7 [RN]
MFCD00023216
N-(4-Methoxybenzyl)-2-pyrimidinamin [German] [ACD/IUPAC Name]
N-(4-Methoxybenzyl)-2-pyrimidinamine [ACD/IUPAC Name]
N-(4-Méthoxybenzyl)-2-pyrimidinamine [French] [ACD/IUPAC Name]
N-(4-methoxybenzyl)-2-pyrimidinamine|2-(4-METHOXYBENZYLAMINO)PYRIMIDINE
n-(4-methoxybenzyl)pyrimidin-2-amine
(4-Methoxy-benzyl)-pyrimidin-2-yl-amine
More...

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

NSC66170 [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: 401.7±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.3±3.0 kJ/mol
    Flash Point: 196.7±29.3 °C
    Index of Refraction: 1.620
    Molar Refractivity: 63.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.91
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 56.89
    ACD/KOC (pH 5.5): 625.92
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 57.52
    ACD/KOC (pH 7.4): 632.79
    Polar Surface Area: 47 Å2
    Polarizability: 25.1±0.5 10-24cm3
    Surface Tension: 51.9±3.0 dyne/cm
    Molar Volume: 180.0±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00025 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):  842.9
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  486.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.207E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -5.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5432
   Biowin2 (Non-Linear Model)     :   0.5728
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5304  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5059  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1115
   Biowin6 (MITI Non-Linear Model):   0.0544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0186
 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):  0.0333 Pa (0.00025 mm Hg)
  Log Koa (Koawin est  ): 7.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9E-005 
       Octanol/air (Koa) model:  1.3E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00324 
       Mackay model           :  0.00715 
       Octanol/air (Koa) model:  0.00104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.7464 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.150 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00519 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  201.7
      Log Koc:  2.305 

 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 = 0.775 (BCF = 5.959)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.237E+004  hours   (932.1 days)
    Half-Life from Model Lake : 2.442E+005  hours   (1.017E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.187           6.3          1000       
   Water     28.6            900          1000       
   Soil      71.1            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 995 hr

    Click to predict properties on the Chemicalize site


    Advertisement