ChemSpider 2D Image | Ethyl 4-[(6-amino-5-nitro-4-pyrimidinyl)amino]benzoate | C13H13N5O4

Ethyl 4-[(6-amino-5-nitro-4-pyrimidinyl)amino]benzoate

  • Molecular FormulaC13H13N5O4
  • Average mass303.273 Da
  • Monoisotopic mass303.096741 Da
  • ChemSpider ID2232205

More details:






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

4-[(6-Amino-5-nitro-4-pyrimidinyl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(6-amino-5-nitro-4-pyrimidinyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-[(6-amino-5-nitro-4-pyrimidinyl)amino]benzoate [ACD/IUPAC Name]
ethyl 4-[(6-amino-5-nitropyrimidin-4-yl)amino]benzoate
Ethyl-4-[(6-amino-5-nitro-4-pyrimidinyl)amino]benzoat [German] [ACD/IUPAC Name]
4-(6-Amino-5-nitro-pyrimidin-4-ylamino)-benzoic acid ethyl ester
450345-16-1 [RN]
ethyl 4-((6-amino-5-nitropyrimidin-4-yl)amino)benzoate

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

EU-0062372 [DBID]
ZINC03912565 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 515.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 265.6±30.1 °C
Index of Refraction: 1.674
Molar Refractivity: 79.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 255.03
ACD/KOC (pH 5.5): 1837.17
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 255.24
ACD/KOC (pH 7.4): 1838.62
Polar Surface Area: 136 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 72.9±3.0 dyne/cm
Molar Volume: 210.4±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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-009  (Modified Grain method)
    Subcooled liquid VP: 2.41E-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):  1533
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1661.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.020E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -12.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0048
   Biowin2 (Non-Linear Model)     :   0.0282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2297  (months      )
   Biowin4 (Primary Survey Model) :   3.3140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2584
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2925
 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):  3.21E-005 Pa (2.41E-007 mm Hg)
  Log Koa (Koawin est  ): 13.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0934 
       Octanol/air (Koa) model:  20.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.771 
       Mackay model           :  0.882 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.0918 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.827 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  344.1
      Log Koc:  2.537 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.285E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.125  years  
  Kb Half-Life at pH 7:      51.250  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.097 (BCF = 1.251)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.137E+011  hours   (1.307E+010 days)
    Half-Life from Model Lake : 3.422E+012  hours   (1.426E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.97e-007       5.23         1000       
   Water     42.7            1.44e+003    1000       
   Soil      57.2            2.88e+003    1000       
   Sediment  0.0922          1.3e+004     0          
     Persistence Time: 1.3e+003 hr




                    

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