ChemSpider 2D Image | Ethyl {6-amino-4-[(2-hydroxy-3-heptanyl)amino]-5-nitro-2-pyridinyl}carbamate | C15H25N5O5

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

  • Molecular FormulaC15H25N5O5
  • Average mass355.389 Da
  • Monoisotopic mass355.185577 Da
  • ChemSpider ID4435411

More details:

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

{6-Amino-4-[(2-hydroxy-3-heptanyl)amino]-5-nitro-2-pyridinyl}carbamate d'éthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[6-amino-4-[[1-(1-hydroxyethyl)pentyl]amino]-5-nitro-2-pyridinyl]-, ethyl ester [ACD/Index Name]
Ethyl {6-amino-4-[(2-hydroxy-3-heptanyl)amino]-5-nitro-2-pyridinyl}carbamate [ACD/IUPAC Name]
ethyl {6-amino-4-[(2-hydroxyheptan-3-yl)amino]-5-nitropyridin-2-yl}carbamate
Ethyl-{6-amino-4-[(2-hydroxy-3-heptanyl)amino]-5-nitro-2-pyridinyl}carbamat [German] [ACD/IUPAC Name]
{6-Amino-4-[1-(1-hydroxy-ethyl)-pentylamino]-5-nitro-pyridin-2-yl}-carbamic acid ethyl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL331433/
Pyridin-2-ylcarbamic acid,6-amino-4-[(2-hydroxyhept-3-yl)-amino]-5-nitro-, ethyl ester

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

AIDS021064 [DBID]
AIDS-021064 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 531.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 275.3±30.1 °C
Index of Refraction: 1.620
Molar Refractivity: 94.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 484.77
ACD/KOC (pH 5.5): 2909.50
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 484.98
ACD/KOC (pH 7.4): 2910.74
Polar Surface Area: 155 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 61.6±3.0 dyne/cm
Molar Volume: 269.5±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-012  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  8.25
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  557.62 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 :   3.93E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.466E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -18.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0021
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1717  (months      )
   Biowin4 (Primary Survey Model) :   3.5833  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6582
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0394
 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):  2.24E-008 Pa (1.68E-010 mm Hg)
  Log Koa (Koawin est  ): 22.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  134 
       Octanol/air (Koa) model:  3.27E+009 
   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 = 244.7474 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.524 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    :  656.8
      Log Koc:  2.817 

 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 = 1.213 (BCF = 16.34)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.809E+017  hours   (1.17E+016 days)
    Half-Life from Model Lake : 3.064E+018  hours   (1.277E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       1.42e-010       1.05         1000       
   Water     9.56            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.536           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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