ChemSpider 2D Image | lorglumide | C22H32Cl2N2O4

lorglumide

  • Molecular FormulaC22H32Cl2N2O4
  • Average mass459.406 Da
  • Monoisotopic mass458.173920 Da
  • ChemSpider ID3823

More details:






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

(±)-4-((3,4-Dichlorobenzoyl)amino)-5-(dipentylamino)-5-oxopentanoic Acid
(±)-4-(3,4-Dichlorobenzamido)-N,N-dipentylglutaramic Acid
5961
97964-56-2 [RN]
LAD1UQ73BE
Lorglumida [Spanish]
lorglumide [INN] [Wiki]
LORGLUMIDE, (R)-
LORGLUMIDE, (S)-
Lorglumidum [Latin]
More...

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

CCRIS 6857 [DBID]
CR 1409 [DBID]
CR-1409 [DBID]
KBio2_002108 [DBID]
KBio2_004676 [DBID]
KBio2_007244 [DBID]
KBioSS_002108 [DBID]
Prestwick0_000915 [DBID]
Prestwick1_000915 [DBID]
SPBio_002979 [DBID]
More...
  • Miscellaneous
    • Chemical Class:

      A dicarboxylic acid monoamide obtained by formal condensation of the <locant>alpha</locant>-carboxy group of <element>N</element>-(3,4-dichlorobenzoyl)glutamic acid with the amino group of dipentylami ne. ChEBI CHEBI:88307

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 621.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.8±3.0 kJ/mol
Flash Point: 329.6±31.5 °C
Index of Refraction: 1.536
Molar Refractivity: 119.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.14
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 1478.64
ACD/KOC (pH 5.5): 3214.50
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 23.36
ACD/KOC (pH 7.4): 50.78
Polar Surface Area: 87 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 384.2±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-014  (Modified Grain method)
    Subcooled liquid VP: 1.6E-011 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):  0.04125
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0249 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.81E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.602E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -12.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.766
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8738
   Biowin2 (Non-Linear Model)     :   0.8973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6236  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1888  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2611
   Biowin6 (MITI Non-Linear Model):   0.0247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9043
 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):  2.13E-009 Pa (1.6E-011 mm Hg)
  Log Koa (Koawin est  ): 17.766
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E+003 
       Octanol/air (Koa) model:  1.43E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.7694 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.479 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.227E+004
      Log Koc:  4.089 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  7.81E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.607E+011  hours   (6.695E+009 days)
    Half-Life from Model Lake : 1.753E+012  hours   (7.304E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       0.00433         4.96         1000       
   Water     6.8             900          1000       
   Soil      65.7            1.8e+003     1000       
   Sediment  27.5            8.1e+003     0          
     Persistence Time: 2.45e+003 hr




                    

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