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Search term: 2101378 (Found by CSID)
ChemSpider 2D Image | Ethyl 1-(3-nitro-2-thienyl)-4-piperidinecarboxylate | C12H16N2O4S

Ethyl 1-(3-nitro-2-thienyl)-4-piperidinecarboxylate

  • Molecular FormulaC12H16N2O4S
  • Average mass284.331 Da
  • Monoisotopic mass284.083069 Da
  • ChemSpider ID2101378

More details:

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

1-(3-Nitro-2-thiényl)-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-(3-nitro-2-thienyl)-, ethyl ester [ACD/Index Name]
Ethyl 1-(3-nitro-2-thienyl)-4-piperidinecarboxylate [ACD/IUPAC Name]
ethyl 1-(3-nitro-2-thienyl)piperidine-4-carboxylate
Ethyl-1-(3-nitro-2-thienyl)-4-piperidincarboxylat [German] [ACD/IUPAC Name]

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

ZINC04364561 [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: 421.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 208.8±28.7 °C
Index of Refraction: 1.573
Molar Refractivity: 71.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 82.21
ACD/KOC (pH 5.5): 817.10
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 82.23
ACD/KOC (pH 7.4): 817.30
Polar Surface Area: 104 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 217.1±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.38E-007  (Modified Grain method)
    Subcooled liquid VP: 1.85E-005 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):  13.15
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  422.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.99E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.384E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -7.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2761
   Biowin2 (Non-Linear Model)     :   0.1570
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2867  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2701  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0952
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9660
 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):  0.00247 Pa (1.85E-005 mm Hg)
  Log Koa (Koawin est  ): 10.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00122 
       Octanol/air (Koa) model:  0.0135 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0421 
       Mackay model           :  0.0887 
       Octanol/air (Koa) model:  0.52 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.7170 E-12 cm3/molecule-sec
      Half-Life =     0.372 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.470 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0654 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  325.2
      Log Koc:  2.512 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.708 (BCF = 51.08)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.648E+006  hours   (6.867E+004 days)
    Half-Life from Model Lake : 1.798E+007  hours   (7.492E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.00472         8.94         1000       
   Water     12.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.381           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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