ChemSpider 2D Image | VULM-993 | C25H30ClNO6

VULM-993

  • Molecular FormulaC25H30ClNO6
  • Average mass475.962 Da
  • Monoisotopic mass475.176178 Da
  • ChemSpider ID136266

More details:

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

1,4-Dioxaspiro[4.4]non-2-ylmethyl ethyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
1,4-Dioxaspiro[4.4]non-2-ylmethyl-ethyl-4-(3-chlorphenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
155506-70-0 [RN]
3,5-Pyridinedicarboxylic acid, 4-(3-chlorophenyl)-1,4-dihydro-2,6-dimethyl-, 1,4-dioxaspiro[4.4]non-2-ylmethyl ethyl ester [ACD/Index Name]
4-(3-Chlorophényl)-2,6-diméthyl-1,4-dihydro-3,5-pyridinedicarboxylate de 1,4-dioxaspiro[4.4]non-2-ylméthyle et d'éthyle [French] [ACD/IUPAC Name]
7IH970ATD2
UNII:7IH970ATD2
VULM-993
1,4-Dioxaspiro(4.4)non-2-ylmethyl ethyl 4-(3-chlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate
3,5-Pyridinedicarboxylic acid, 4-(3-chlorophenyl)-1,4-dihydro-2,6-dimethyl-, 1,4-dioxaspiro(4.4)non-2-ylmethyl ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 7975 [DBID]
VULM 993 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 612.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 324.4±31.5 °C
Index of Refraction: 1.584
Molar Refractivity: 123.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2742.31
ACD/KOC (pH 5.5): 10053.78
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2748.26
ACD/KOC (pH 7.4): 10075.56
Polar Surface Area: 83 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 367.9±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-011  (Modified Grain method)
    Subcooled liquid VP: 5.9E-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):  0.193
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0362 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.382E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -12.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0167
   Biowin2 (Non-Linear Model)     :   0.0110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9413  (months      )
   Biowin4 (Primary Survey Model) :   3.2554  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3279
   Biowin6 (MITI Non-Linear Model):   0.0193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1044
 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):  7.87E-007 Pa (5.9E-009 mm Hg)
  Log Koa (Koawin est  ): 17.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81 
       Octanol/air (Koa) model:  2.08E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.0647 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.910 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4434
      Log Koc:  3.647 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.211E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.536  years  
  Kb Half-Life at pH 7:      35.360  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.566 (BCF = 3678)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  1E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.277E+011  hours   (5.322E+009 days)
    Half-Life from Model Lake : 1.393E+012  hours   (5.806E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       6.99e-006       0.92         1000       
   Water     3.89            1.44e+003    1000       
   Soil      60.2            2.88e+003    1000       
   Sediment  35.9            1.3e+004     0          
     Persistence Time: 4.37e+003 hr

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