ChemSpider 2D Image | n-(3,5-dichlorophenyl)glutarimide | C11H9Cl2NO2

n-(3,5-dichlorophenyl)glutarimide

  • Molecular FormulaC11H9Cl2NO2
  • Average mass258.101 Da
  • Monoisotopic mass257.001038 Da
  • ChemSpider ID148213

More details:

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

1-(3,5-Dichlorophenyl)-2,6-piperidinedione [ACD/IUPAC Name]
1-(3,5-Dichlorophényl)-2,6-pipéridinedione [French] [ACD/IUPAC Name]
1-(3,5-dichlorophenyl)piperidine-2,6-dione
1-(3,5-Dichlorphenyl)-2,6-piperidindion [German] [ACD/IUPAC Name]
2,6-Piperidinedione, 1-(3,5-dichlorophenyl)- [ACD/Index Name]
32809-21-5 [RN]
n-(3,5-dichlorophenyl)glutarimide
N-Diclph-GI

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

Maybridge1_007365 [DBID]
ZINC03119526 [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: 497.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 254.5±25.9 °C
Index of Refraction: 1.600
Molar Refractivity: 61.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.72
ACD/KOC (pH 5.5): 440.92
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.72
ACD/KOC (pH 7.4): 440.92
Polar Surface Area: 37 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 178.6±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-008  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  1214
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.51E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.106E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -5.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2598
   Biowin2 (Non-Linear Model)     :   0.0091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2156  (months      )
   Biowin4 (Primary Survey Model) :   3.1447  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0405
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6148
 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):  0.000148 Pa (1.11E-006 mm Hg)
  Log Koa (Koawin est  ): 6.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0203 
       Octanol/air (Koa) model:  1.82E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.423 
       Mackay model           :  0.619 
       Octanol/air (Koa) model:  0.000146 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.5102 E-12 cm3/molecule-sec
      Half-Life =     0.929 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.151 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.521 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  178.7
      Log Koc:  2.252 

 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 = 0.422 (BCF = 2.643)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  9.51E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9893  hours   (412.2 days)
    Half-Life from Model Lake : 1.081E+005  hours   (4502 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.492           22.3         1000       
   Water     39.3            1.44e+003    1000       
   Soil      60.1            2.88e+003    1000       
   Sediment  0.0986          1.3e+004     0          
     Persistence Time: 1.08e+003 hr

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