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Search term: KSXVYLXVMKLSOE (Found by InChIKey (skeleton match))

ChemSpider 2D Image | N-(2,3-Dichlorophenyl)-2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-ene-3-carboxamide | C16H15Cl2NO5

N-(2,3-Dichlorophenyl)-2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-ene-3-carboxamide

  • Molecular FormulaC16H15Cl2NO5
  • Average mass372.200 Da
  • Monoisotopic mass371.032715 Da
  • ChemSpider ID113286

More details:






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

1,5-Dioxaspiro[5.5]undec-2-ene-3-carboxamide, N-(2,3-dichlorophenyl)-2-hydroxy-4-oxo- [ACD/Index Name]
N-(2,3-Dichlorophenyl)-2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-ene-3-carboxamide [ACD/IUPAC Name]
N-(2,3-Dichlorophényl)-2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undéc-2-ène-3-carboxamide [French] [ACD/IUPAC Name]
N-(2,3-Dichlorphenyl)-2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-carboxamid [German] [ACD/IUPAC Name]
1,5-Dioxaspiro(5.5)undec-2-ene-3-carboxamide, N-(2,3-dichlorophenyl)-2-hydroxy-4-oxo-
1,5-DIOXASPIRO[5.5]UNDEC-2-ENE-3-CARBOXAMIDE,N-(2,3-DICHLOROPHENYL)-2-HYDROXY-4-OXO-
150379-37-6 [RN]
2-Hydroxy-4-oxo-1,5-dioxaspiro(5,5)undec-2-ene-3-N-(2,4-dichlorophenyl)carboxamide
N-(2,3-Dichlorophenyl)-2-hydroxy-4-oxo-1,5-dioxaspiro(5.5)undec-2-ene-3-carboxamide

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

Cgp 43182 [DBID]
Cgp-43182 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 570.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 298.9±30.1 °C
Index of Refraction: 1.634
Molar Refractivity: 87.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 15.31
ACD/KOC (pH 5.5): 129.47
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.20
Polar Surface Area: 85 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 65.7±5.0 dyne/cm
Molar Volume: 243.2±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-015  (Modified Grain method)
    Subcooled liquid VP: 7.3E-013 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):  31.82
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.189 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers
       Acrylamides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.140E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -14.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2173
   Biowin2 (Non-Linear Model)     :   0.0273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9886  (months      )
   Biowin4 (Primary Survey Model) :   3.3807  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4410
   Biowin6 (MITI Non-Linear Model):   0.0768
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7096
 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):  9.73E-011 Pa (7.3E-013 mm Hg)
  Log Koa (Koawin est  ): 17.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.08E+004 
       Octanol/air (Koa) model:  4.56E+004 
   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 =  38.6999 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.317 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   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    :  10.31
      Log Koc:  1.013 

 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 = 1.242 (BCF = 17.48)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.591E+013  hours   (1.079E+012 days)
    Half-Life from Model Lake : 2.826E+014  hours   (1.178E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.000507        5.48         1000       
   Water     14.5            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 2.38e+003 hr




                    

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