ChemSpider 2D Image | 2-(4-Chloro-2-nitrophenoxy)-1-(1-piperidinyl)ethanone | C13H15ClN2O4

2-(4-Chloro-2-nitrophenoxy)-1-(1-piperidinyl)ethanone

  • Molecular FormulaC13H15ClN2O4
  • Average mass298.722 Da
  • Monoisotopic mass298.072021 Da
  • ChemSpider ID842359

More details:

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

2-(4-Chlor-2-nitrophenoxy)-1-(1-piperidinyl)ethanon [German] [ACD/IUPAC Name]
2-(4-Chloro-2-nitrophenoxy)-1-(1-piperidinyl)ethanone [ACD/IUPAC Name]
2-(4-Chloro-2-nitrophénoxy)-1-(1-pipéridinyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(4-chloro-2-nitrophenoxy)-1-(1-piperidinyl)- [ACD/Index Name]
1-[(4-chloro-2-nitrophenoxy)acetyl]piperidine
2-(4-CHLORO-2-NITROPHENOXY)-1-(PIPERIDIN-1-YL)ETHAN-1-ONE
2-(4-chloro-2-nitrophenoxy)-1-(piperidin-1-yl)ethanone
2-(4-Chloro-2-nitro-phenoxy)-1-piperidin-1-yl-ethanone

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

ZINC00612617 [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: 490.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.3±25.9 °C
Index of Refraction: 1.580
Molar Refractivity: 73.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.25
ACD/KOC (pH 5.5): 566.32
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.25
ACD/KOC (pH 7.4): 566.32
Polar Surface Area: 75 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 221.0±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.46E-008  (Modified Grain method)
    Subcooled liquid VP: 3.14E-006 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):  31.89
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  140.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.166E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -9.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4599
   Biowin2 (Non-Linear Model)     :   0.3062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0505  (months      )
   Biowin4 (Primary Survey Model) :   3.4256  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1366
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0305
 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):  0.000419 Pa (3.14E-006 mm Hg)
  Log Koa (Koawin est  ): 12.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00717 
       Octanol/air (Koa) model:  0.458 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.206 
       Mackay model           :  0.364 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.7172 E-12 cm3/molecule-sec
      Half-Life =     0.317 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.807 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.285 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2401
      Log Koc:  3.380 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.286 (BCF = 19.33)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.032E+008  hours   (8.467E+006 days)
    Half-Life from Model Lake : 2.217E+009  hours   (9.236E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       3.73e-005       7.61         1000       
   Water     13.8            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 2.43e+003 hr

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