ChemSpider 2D Image | 2-Oxo-2-[(tetrahydro-2-furanylmethyl)amino]ethyl 4-(4-methyl-1-piperidinyl)-3-nitrobenzoate | C20H27N3O6

2-Oxo-2-[(tetrahydro-2-furanylmethyl)amino]ethyl 4-(4-methyl-1-piperidinyl)-3-nitrobenzoate

  • Molecular FormulaC20H27N3O6
  • Average mass405.445 Da
  • Monoisotopic mass405.189972 Da
  • ChemSpider ID2758554

More details:

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

2-Oxo-2-[(tetrahydro-2-furanylmethyl)amino]ethyl 4-(4-methyl-1-piperidinyl)-3-nitrobenzoate [ACD/IUPAC Name]
2-Oxo-2-[(tetrahydro-2-furanylmethyl)amino]ethyl-4-(4-methyl-1-piperidinyl)-3-nitrobenzoat [German] [ACD/IUPAC Name]
4-(4-Méthyl-1-pipéridinyl)-3-nitrobenzoate de 2-oxo-2-[(tétrahydro-2-furanylméthyl)amino]éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(4-methyl-1-piperidinyl)-3-nitro-, 2-oxo-2-[[(tetrahydro-2-furanyl)methyl]amino]ethyl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 653.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.2±3.0 kJ/mol
Flash Point: 348.9±31.5 °C
Index of Refraction: 1.557
Molar Refractivity: 105.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 110.85
ACD/KOC (pH 5.5): 1012.10
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 110.86
ACD/KOC (pH 7.4): 1012.21
Polar Surface Area: 114 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 326.2±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-012  (Modified Grain method)
    Subcooled liquid VP: 6.12E-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):  1.206
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.899 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.186E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -14.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0812
   Biowin2 (Non-Linear Model)     :   0.0157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9561  (months      )
   Biowin4 (Primary Survey Model) :   3.2910  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0078
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1812
 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):  8.16E-008 Pa (6.12E-010 mm Hg)
  Log Koa (Koawin est  ): 17.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.8 
       Octanol/air (Koa) model:  7.93E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.9695 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.006 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  736.9
      Log Koc:  2.867 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.562E-001  L/mol-sec
  Kb Half-Life at pH 8:      31.310  days   
  Kb Half-Life at pH 7:     313.099  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.988 (BCF = 97.2)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.038E+012  hours   (2.099E+011 days)
    Half-Life from Model Lake : 5.496E+013  hours   (2.29E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       2.66e-006       4.01         1000       
   Water     9.22            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.774           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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