ChemSpider 2D Image | 2-(Benzyloxy)-4-pyrimidinamine | C11H11N3O

2-(Benzyloxy)-4-pyrimidinamine

  • Molecular FormulaC11H11N3O
  • Average mass201.225 Da
  • Monoisotopic mass201.090210 Da
  • ChemSpider ID272722

More details:






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

2-(Benzyloxy)-4-pyrimidinamin [German] [ACD/IUPAC Name]
2-(Benzyloxy)-4-pyrimidinamine [ACD/IUPAC Name]
2-(Benzyloxy)-4-pyrimidinamine [French] [ACD/IUPAC Name]
2-(Benzyloxy)pyrimidin-4-amine
4-Pyrimidinamine, 2-(phenylmethoxy)- [ACD/Index Name]
60722-67-0 [RN]
[60722-67-0]
1639-31-2 [RN]
2-(Phenylmethoxy)-4-pyrimidimine
2-(Phenylmethoxy)-4-pyrimidinamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC210322 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-14100]
    • Safety:

      20/21/22 Novochemy [NC-14100]
      20/21/36/37/39 Novochemy [NC-14100]
      GHS07; GHS09 Novochemy [NC-14100]
      H304; H332; H403 Novochemy [NC-14100]
      IRRITANT Matrix Scientific 072310
      P309+P311; P211; P242 Novochemy [NC-14100]
      R22 Novochemy [NC-14100]
      Warning Novochemy [NC-14100]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 417.9±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 206.5±29.3 °C
Index of Refraction: 1.629
Molar Refractivity: 57.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 11.56
ACD/KOC (pH 5.5): 187.07
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.73
ACD/KOC (pH 7.4): 238.38
Polar Surface Area: 61 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 162.9±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-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):  1502
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27757 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.821E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -8.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6780
   Biowin2 (Non-Linear Model)     :   0.9082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5834  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5310  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1529
   Biowin6 (MITI Non-Linear Model):   0.0779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2791
 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  ): 10.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000151 
       Octanol/air (Koa) model:  0.00685 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00542 
       Mackay model           :  0.0119 
       Octanol/air (Koa) model:  0.354 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.5812 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.852 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    :  139
      Log Koc:  2.143 

 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 = 0.615 (BCF = 4.118)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.85E+007  hours   (7.707E+005 days)
    Half-Life from Model Lake : 2.018E+008  hours   (8.408E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.00048         1.7          1000       
   Water     28.7            900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.27e+003 hr




                    

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