ChemSpider 2D Image | Ethyl (5-amino-3-{[(4-methoxybenzyl)amino]methyl}-1,2-dihydropyrido[3,4-b]pyrazin-7-yl)carbamate | C19H24N6O3

Ethyl (5-amino-3-{[(4-methoxybenzyl)amino]methyl}-1,2-dihydropyrido[3,4-b]pyrazin-7-yl)carbamate

  • Molecular FormulaC19H24N6O3
  • Average mass384.432 Da
  • Monoisotopic mass384.190979 Da
  • ChemSpider ID49561

More details:

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

(5-Amino-3-{[(4-méthoxybenzyl)amino]méthyl}-1,2-dihydropyrido[3,4-b]pyrazin-7-yl)carbamate d'éthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[5-amino-1,2-dihydro-3-[[[(4-methoxyphenyl)methyl]amino]methyl]pyrido[3,4-b]pyrazin-7-yl]-, ethyl ester [ACD/Index Name]
Ethyl (5-amino-3-{[(4-methoxybenzyl)amino]methyl}-1,2-dihydropyrido[3,4-b]pyrazin-7-yl)carbamate [ACD/IUPAC Name]
Ethyl-(5-amino-3-{[(4-methoxybenzyl)amino]methyl}-1,2-dihydropyrido[3,4-b]pyrazin-7-yl)carbamat [German] [ACD/IUPAC Name]
(5-Amino-1,2-dihydro-3-(((4-methoxyphenyl)methylamino)methyl)pyrido (-3,4-b)pyrazin-7-yl)-, carbamic acid, ethyl ester
82585-90-8 [RN]
CARBAMIC ACID, 5-AMINO-1,2-DIHYDRO-3-(((4-METHOXYPHENYL)METHYLAMINO)METHYL)PYRID

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

BRN 5165268 [DBID]
NSC 269416 [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: 558.4±50.0 °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: 291.5±30.1 °C
Index of Refraction: 1.651
Molar Refractivity: 102.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 0.78
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.06
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 9.78
ACD/KOC (pH 7.4): 162.03
Polar Surface Area: 123 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 52.6±7.0 dyne/cm
Molar Volume: 281.6±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.08E-012  (Modified Grain method)
    Subcooled liquid VP: 1.51E-009 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):  359.9
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  162.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.136E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -22.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3077
   Biowin2 (Non-Linear Model)     :   0.0283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7851  (months      )
   Biowin4 (Primary Survey Model) :   3.3716  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4906
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5652
 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):  2.01E-007 Pa (1.51E-009 mm Hg)
  Log Koa (Koawin est  ): 24.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.9 
       Octanol/air (Koa) model:  9.66E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 298.5343 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.796 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.068E+005
      Log Koc:  5.029 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.616E-004  L/mol-sec
  Kb Half-Life at pH 8:      83.944  years  
  Kb Half-Life at pH 7:     839.445  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.134 (BCF = 13.61)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.704E+020  hours   (3.21E+019 days)
    Half-Life from Model Lake : 8.405E+021  hours   (3.502E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       8.27e-015       0.86         1000       
   Water     16.2            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 2.26e+003 hr

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