ChemSpider 2D Image | spiroglumide | C21H26Cl2N2O4

spiroglumide

  • Molecular FormulaC21H26Cl2N2O4
  • Average mass441.348 Da
  • Monoisotopic mass440.126953 Da
  • ChemSpider ID59381

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4R)-5-(8-Azaspiro[4.5]dec-8-yl)-4-[(3,5-dichlorbenzoyl)amino]-5-oxopentansäure [German] [ACD/IUPAC Name]
(4R)-5-(8-Azaspiro[4.5]dec-8-yl)-4-[(3,5-dichlorobenzoyl)amino]-5-oxopentanoic acid [ACD/IUPAC Name]
137795-35-8 [RN]
8-Azaspiro[4.5]decane-8-pentanoic acid, γ-[(3,5-dichlorobenzoyl)amino]-δ-oxo-, (γR)- [ACD/Index Name]
Acide (4R)-5-(8-azaspiro[4.5]déc-8-yl)-4-[(3,5-dichlorobenzoyl)amino]-5-oxopentanoïque [French] [ACD/IUPAC Name]
espiroglumida [Spanish] [INN]
spiroglumide [INN]
spiroglumide [French] [INN]
spiroglumidum [Latin] [INN]
спироглумид [Russian] [INN]
More...

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

7139 [DBID]
EZS5V8UN4Y [DBID]
UNII:EZS5V8UN4Y [DBID]
UNII-EZS5V8UN4Y [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: 654.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.3±3.0 kJ/mol
Flash Point: 349.8±31.5 °C
Index of Refraction: 1.605
Molar Refractivity: 111.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 192.66
ACD/KOC (pH 5.5): 744.85
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 3.05
ACD/KOC (pH 7.4): 11.77
Polar Surface Area: 87 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 60.9±5.0 dyne/cm
Molar Volume: 322.7±5.0 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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-014  (Modified Grain method)
    Subcooled liquid VP: 2.48E-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):  0.2727
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.139E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -13.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4816
   Biowin2 (Non-Linear Model)     :   0.0480
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8547  (months      )
   Biowin4 (Primary Survey Model) :   3.5233  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1441
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6119
 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):  3.31E-009 Pa (2.48E-011 mm Hg)
  Log Koa (Koawin est  ): 17.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  907 
       Octanol/air (Koa) model:  1.45E+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 =  49.9701 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.569 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    :  6516
      Log Koc:  3.814 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.079E+012  hours   (4.496E+010 days)
    Half-Life from Model Lake : 1.177E+013  hours   (4.904E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.000338        5.14         1000       
   Water     7.81            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  6.71            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

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