ChemSpider 2D Image | Ethyl [6-amino-4-({2-hydroxy-3-[methyl(phenyl)amino]propyl}amino)-5-nitro-2-pyridinyl]carbamate | C18H24N6O5

Ethyl [6-amino-4-({2-hydroxy-3-[methyl(phenyl)amino]propyl}amino)-5-nitro-2-pyridinyl]carbamate

  • Molecular FormulaC18H24N6O5
  • Average mass404.420 Da
  • Monoisotopic mass404.180817 Da
  • ChemSpider ID228306

More details:

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

[6-Amino-4-({2-hydroxy-3-[méthyl(phényl)amino]propyl}amino)-5-nitro-2-pyridinyl]carbamate d'éthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[6-amino-4-[[2-hydroxy-3-(methylphenylamino)propyl]amino]-5-nitro-2-pyridinyl]-, ethyl ester [ACD/Index Name]
Ethyl [6-amino-4-({2-hydroxy-3-[methyl(phenyl)amino]propyl}amino)-5-nitro-2-pyridinyl]carbamate [ACD/IUPAC Name]
Ethyl-[6-amino-4-({2-hydroxy-3-[methyl(phenyl)amino]propyl}amino)-5-nitro-2-pyridinyl]carbamat [German] [ACD/IUPAC Name]
2-Pyridinecarbamic acid, 6-amino-4-[[2-hydroxy-3-(methylphenylamino)propyl]amino]-5-nitro-, ethyl ester
82585-86-2 [RN]
Carbamic acid, [6-amino-4-[[2-hydroxy-3-(methylphenylamino)propyl]amino]-5-nitro-2-pyridinyl]-, ethyl ester
Ethyl (6-amino-4-((2-hydroxy-3-(methyl(phenyl)amino)propyl)amino)-5-nitropyridin-2-yl)carbamate
ETHYL N-[6-AMINO-4-[[2-HYDROXY-3-(METHYL-PHENYL-AMINO)PROPYL]AMINO]-5-NITRO-PYRIDIN-2-YL]CARBAMATE

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

AIDS046775 [DBID]
AIDS-046775 [DBID]
NSC91004 [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: 634.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.5±3.0 kJ/mol
Flash Point: 337.3±31.5 °C
Index of Refraction: 1.698
Molar Refractivity: 110.0±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 138.62
ACD/KOC (pH 5.5): 1148.22
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 155.84
ACD/KOC (pH 7.4): 1290.86
Polar Surface Area: 159 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 73.5±3.0 dyne/cm
Molar Volume: 285.5±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.65E-015  (Modified Grain method)
    Subcooled liquid VP: 1.37E-012 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):  12.24
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.327 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 :   1.47E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.456E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -22.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2110
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5322  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9603  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8470
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8361
 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):  1.83E-010 Pa (1.37E-012 mm Hg)
  Log Koa (Koawin est  ): 25.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E+004 
       Octanol/air (Koa) model:  2.46E+012 
   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 = 237.6959 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.540 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    :  4383
      Log Koc:  3.642 

 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 = 0.788 (BCF = 6.133)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.01E+020  hours   (3.337E+019 days)
    Half-Life from Model Lake : 8.738E+021  hours   (3.641E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       3.71e-012       1.08         1000       
   Water     8.64            4.32e+003    1000       
   Soil      91.2            8.64e+003    1000       
   Sediment  0.142           3.89e+004    0          
     Persistence Time: 5.76e+003 hr

Click to predict properties on the Chemicalize site


Advertisement