ChemSpider 2D Image | phenglutarimide | C17H24N2O2

phenglutarimide

  • Molecular FormulaC17H24N2O2
  • Average mass288.385 Da
  • Monoisotopic mass288.183777 Da
  • ChemSpider ID92737

More details:

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

1674-96-0 [RN]
2-(2-(Diethylamino)ethyl)-2-phenylglutarimide
2-(2-Diethylaminoethyl)-2-phenylglutarimide
2,2-Diethylaminoethyl-2-phenylglutarimide
2,6-Piperidinedione, 3-(2-(diethylamino)ethyl)-3-phenyl-
2,6-Piperidinedione, 3-[2-(diethylamino)ethyl]-3-phenyl- [ACD/Index Name]
214-587-8 [EINECS]
216-819-3 [EINECS]
3-[2-(Diethylamino)ethyl]-3-phenyl-2,6-piperidindion [German] [ACD/IUPAC Name]
3-[2-(Diethylamino)ethyl]-3-phenyl-2,6-piperidinedione [ACD/IUPAC Name]
More...

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

679RC9H8TG [DBID]
921 [DBID]
Ciba 10870 [DBID]
UNII:679RC9H8TG [DBID]
BRN 0270870 [DBID]
UNII-679RC9H8TG [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2308 (estimated with error: 89) NIST Spectra mainlib_120910

    • Retention Index (Normal Alkane):

      2321 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 1156054; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 447.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 224.6±26.8 °C
Index of Refraction: 1.526
Molar Refractivity: 82.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): -0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.39
Polar Surface Area: 49 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 268.9±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-011  (Modified Grain method)
    Subcooled liquid VP: 3.77E-009 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):  324.8
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1188.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.874E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -9.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3491
   Biowin2 (Non-Linear Model)     :   0.0379
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1170  (months      )
   Biowin4 (Primary Survey Model) :   2.9951  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1160
   Biowin6 (MITI Non-Linear Model):   0.0320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1272
 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):  5.03E-007 Pa (3.77E-009 mm Hg)
  Log Koa (Koawin est  ): 11.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.97 
       Octanol/air (Koa) model:  0.122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.907 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.7349 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.037 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.021E+004
      Log Koc:  4.009 

 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 = 0.783 (BCF = 6.069)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.379E+008  hours   (9.911E+006 days)
    Half-Life from Model Lake : 2.595E+009  hours   (1.081E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.00977         2.07         1000       
   Water     25.4            1.44e+003    1000       
   Soil      74.5            2.88e+003    1000       
   Sediment  0.0926          1.3e+004     0          
     Persistence Time: 1.7e+003 hr

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