ChemSpider 2D Image | Ethyl 2-({6-[(5-chloro-2,4-dimethoxyphenyl)amino]-5-nitro-4-pyrimidinyl}amino)benzoate | C21H20ClN5O6

Ethyl 2-({6-[(5-chloro-2,4-dimethoxyphenyl)amino]-5-nitro-4-pyrimidinyl}amino)benzoate

  • Molecular FormulaC21H20ClN5O6
  • Average mass473.866 Da
  • Monoisotopic mass473.110199 Da
  • ChemSpider ID12065345

More details:

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

2-({6-[(5-Chloro-2,4-diméthoxyphényl)amino]-5-nitro-4-pyrimidinyl}amino)benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[6-[(5-chloro-2,4-dimethoxyphenyl)amino]-5-nitro-4-pyrimidinyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 2-({6-[(5-chloro-2,4-dimethoxyphenyl)amino]-5-nitro-4-pyrimidinyl}amino)benzoate [ACD/IUPAC Name]
Ethyl 2-({6-[(5-chloro-2,4-dimethoxyphenyl)amino]-5-nitropyrimidin-4-yl}amino)benzoate
Ethyl-2-({6-[(5-chlor-2,4-dimethoxyphenyl)amino]-5-nitro-4-pyrimidinyl}amino)benzoat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 591.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 311.6±30.1 °C
Index of Refraction: 1.653
Molar Refractivity: 122.4±0.3 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 8.59
ACD/LogD (pH 5.5): 6.71
ACD/BCF (pH 5.5): 74104.39
ACD/KOC (pH 5.5): 106503.48
ACD/LogD (pH 7.4): 6.71
ACD/BCF (pH 7.4): 74134.42
ACD/KOC (pH 7.4): 106546.63
Polar Surface Area: 140 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 334.2±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-013  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  2.781
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.65E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.341E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -15.721  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0050
   Biowin2 (Non-Linear Model)     :   0.0298
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5298  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0568  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3521
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6887
 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):  1.61E-008 Pa (1.21E-010 mm Hg)
  Log Koa (Koawin est  ): 18.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  186 
       Octanol/air (Koa) model:  1.35E+006 
   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 = 164.1946 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.782 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.266E+004
      Log Koc:  4.102 

 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 = 1.624 (BCF = 42.09)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.65E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.741E+014  hours   (1.142E+013 days)
    Half-Life from Model Lake :  2.99E+015  hours   (1.246E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       1.23e-007       1.56         1000       
   Water     6.72            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  0.199           3.89e+004    0          
     Persistence Time: 6.55e+003 hr

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