Found 8474 results

Search term: MF = 'C_{17}H_{21}N_{5}O_{3}'
ChemSpider 2D Image | ethyl {2-[N'-(3,4-dimethylphenyl)carbamimidamido]-6-hydroxypyrimidin-4-yl}acetate | C17H21N5O3

ethyl {2-[N'-(3,4-dimethylphenyl)carbamimidamido]-6-hydroxypyrimidin-4-yl}acetate

  • Molecular FormulaC17H21N5O3
  • Average mass343.380 Da
  • Monoisotopic mass343.164429 Da
  • ChemSpider ID2200142

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

{2-[N'-(3,4-Diméthylphényl)carbamimidamido]-6-oxo-1,6-dihydro-4-pyrimidinyl}acétate d'éthyle [French] [ACD/IUPAC Name]
4-Pyrimidineacetic acid, 2-[[[(3,4-dimethylphenyl)amino]iminomethyl]amino]-6-hydroxy-, ethyl ester [ACD/Index Name]
ethyl {2-[N'-(3,4-dimethylphenyl)carbamimidamido]-6-hydroxypyrimidin-4-yl}acetate
Ethyl {2-[N'-(3,4-dimethylphenyl)carbamimidamido]-6-oxo-1,6-dihydro-4-pyrimidinyl}acetate [ACD/IUPAC Name]
Ethyl-{2-[N'-(3,4-dimethylphenyl)carbamimidamido]-6-oxo-1,6-dihydro-4-pyrimidinyl}acetat [German] [ACD/IUPAC Name]
{2-[N'-(3,4-Dimethyl-phenyl)-guanidino]-6-hydroxy-pyrimidin-4-yl}-acetic acid ethyl ester
448915-01-3 [RN]
ethyl (2-{[[(3,4-dimethylphenyl)amino](imino)methyl]amino}-6-hydroxy-4-pyrimidinyl)acetate
ethyl (2-{[[(3,4-dimethylphenyl)amino](imino)methyl]amino}-6-hydroxypyrimidin-4-yl)acetate
ethyl 2-(2-(3-(3,4-dimethylphenyl)guanidino)-6-hydroxypyrimidin-4-yl)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04914345 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 533.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.0±3.0 kJ/mol
    Flash Point: 276.6±32.9 °C
    Index of Refraction: 1.620
    Molar Refractivity: 92.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 0.94
    ACD/LogD (pH 5.5): 0.86
    ACD/BCF (pH 5.5): 1.49
    ACD/KOC (pH 5.5): 23.33
    ACD/LogD (pH 7.4): 0.90
    ACD/BCF (pH 7.4): 1.63
    ACD/KOC (pH 7.4): 25.53
    Polar Surface Area: 120 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 48.6±7.0 dyne/cm
    Molar Volume: 263.3±7.0 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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.58E-013  (Modified Grain method)
    Subcooled liquid VP: 1.69E-010 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):  549.7
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22362 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.587E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -19.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6338
   Biowin2 (Non-Linear Model)     :   0.8114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2959  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3358  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0896
   Biowin6 (MITI Non-Linear Model):   0.0136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4008
 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):  2.25E-008 Pa (1.69E-010 mm Hg)
  Log Koa (Koawin est  ): 20.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  133 
       Octanol/air (Koa) model:  8.36E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.9871 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.533 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.243E+004
      Log Koc:  4.351 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.967E-001  L/mol-sec
  Kb Half-Life at pH 8:      40.783  days   
  Kb Half-Life at pH 7:       1.117  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.284 (BCF = 1.925)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.919E+017  hours   (3.3E+016 days)
    Half-Life from Model Lake : 8.639E+018  hours   (3.6E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.5e-010        1.02         1000       
   Water     36.8            900          1000       
   Soil      63.1            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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