ChemSpider 2D Image | ETHYL (5-AMINO-1,2-DIHYDRO-3-(4-METHYLPHENYL)PYRIDO(3,4-B)PYRAZIN-7-YL)CARBAMATE | C17H19N5O2

ETHYL (5-AMINO-1,2-DIHYDRO-3-(4-METHYLPHENYL)PYRIDO(3,4-B)PYRAZIN-7-YL)CARBAMATE

  • Molecular FormulaC17H19N5O2
  • Average mass325.365 Da
  • Monoisotopic mass325.153870 Da
  • ChemSpider ID90955

More details:

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

[5-Amino-3-(4-méthylphényl)-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate d'éthyle [French] [ACD/IUPAC Name]
82585-92-0 [RN]
Carbamic acid, N-[5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido[3,4-b]pyrazin-7-yl]-, ethyl ester [ACD/Index Name]
ETHYL (5-AMINO-1,2-DIHYDRO-3-(4-METHYLPHENYL)PYRIDO(3,4-B)PYRAZIN-7-YL)CARBAMATE
Ethyl [5-amino-3-(4-methylphenyl)-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate [ACD/IUPAC Name]
Ethyl-[5-amino-3-(4-methylphenyl)-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamat [German] [ACD/IUPAC Name]
(5-AMINO-1,2-DIHYDRO-3-(4-METHYLPHENYL)PYRIDO[3,4-B]PYRAZIN-7-YL)CARBAMIC ACID ETHYL ESTER
(5-Amino-3-p-tolyl-pyrido[3,4-b]pyrazin-7-yl)-carbamic acid ethyl ester
Carbamic acid, (5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido(3,4-b)pyrazin-7-yl)-, ethyl ester
Carbamic acid, [5-amino-1,2-dihydro-3-(4-methylphenyl)pyrido[3, 4-b]pyrazin-7-yl]-, ethyl ester
More...

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

SPT97238AD [DBID]
BRN 5131460 [DBID]
CI 980 [DBID]
NSC341932 [DBID]
UNII:SPT97238AD [DBID]
UNII-SPT97238AD [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: 488.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 249.3±28.7 °C
Index of Refraction: 1.672
Molar Refractivity: 89.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 5.09
ACD/KOC (pH 5.5): 57.16
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 47.80
ACD/KOC (pH 7.4): 536.18
Polar Surface Area: 102 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 238.4±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-010  (Modified Grain method)
    Subcooled liquid VP: 4.27E-008 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):  11.71
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5698 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 :   9.25E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.740E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -17.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1048
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8745  (months      )
   Biowin4 (Primary Survey Model) :   3.2679  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4961
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1010
 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):  5.69E-006 Pa (4.27E-008 mm Hg)
  Log Koa (Koawin est  ): 20.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.527 
       Octanol/air (Koa) model:  1.49E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.4705 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.006E+004
      Log Koc:  4.845 

 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 = 1.889 (BCF = 77.41)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  9.25E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.142E+016  hours   (4.757E+014 days)
    Half-Life from Model Lake : 1.246E+017  hours   (5.19E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       1.33e-011       1.19         1000       
   Water     9.49            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.574           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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