ChemSpider 2D Image | Ethyl 2-(1,3-benzoxazol-2-ylamino)-4-(chloromethyl)-5-pyrimidinecarboxylate | C15H13ClN4O3

Ethyl 2-(1,3-benzoxazol-2-ylamino)-4-(chloromethyl)-5-pyrimidinecarboxylate

  • Molecular FormulaC15H13ClN4O3
  • Average mass332.742 Da
  • Monoisotopic mass332.067627 Da
  • ChemSpider ID817261

More details:

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

2-(1,3-Benzoxazol-2-ylamino)-4-(chlorométhyl)-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 2-(2-benzoxazolylamino)-4-(chloromethyl)-, ethyl ester [ACD/Index Name]
Ethyl 2-(1,3-benzoxazol-2-ylamino)-4-(chloromethyl)-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl-2-(1,3-benzoxazol-2-ylamino)-4-(chlormethyl)-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
2-(Benzooxazol-2-ylamino)-4-chloromethyl-pyrimidine-5-carboxylic acid ethyl ester
669718-55-2 [RN]
ethyl 2-(1,3-benzoxazol-2-ylamino)-4-(chloromethyl)pyrimidine-5-carboxylate
ethyl 2-(benzoxazol-2-ylamino)-4-(chloromethyl)pyrimidine-5-carboxylate

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

ZINC00533917 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 549.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 286.1±32.9 °C
    Index of Refraction: 1.658
    Molar Refractivity: 86.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.29
    ACD/LogD (pH 5.5): 2.86
    ACD/BCF (pH 5.5): 87.48
    ACD/KOC (pH 5.5): 854.28
    ACD/LogD (pH 7.4): 2.86
    ACD/BCF (pH 7.4): 87.48
    ACD/KOC (pH 7.4): 854.37
    Polar Surface Area: 90 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 63.4±3.0 dyne/cm
    Molar Volume: 234.1±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-009  (Modified Grain method)
    Subcooled liquid VP: 2.33E-007 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):  3.26
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.494 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.050E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -10.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4182
   Biowin2 (Non-Linear Model)     :   0.1984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2959  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0554
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1774
 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):  3.11E-005 Pa (2.33E-007 mm Hg)
  Log Koa (Koawin est  ): 14.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0966 
       Octanol/air (Koa) model:  64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.777 
       Mackay model           :  0.885 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.0719 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.831 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3400
      Log Koc:  3.531 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.350 (BCF = 223.7)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  8.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.248E+009  hours   (5.199E+007 days)
    Half-Life from Model Lake : 1.361E+010  hours   (5.671E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       3.68e-005       1.27         1000       
   Water     11              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.36            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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