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Search term: MF = 'C_{22}H_{30}N_{2}O_{7}'
ChemSpider 2D Image | (3aR,5S,5aR,8aS,8bR)-2,2,7,7-Tetramethyl-N-{3-[(4-methylphenyl)amino]-3-oxopropyl}tetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-carboxamide | C22H30N2O7

(3aR,5S,5aR,8aS,8bR)-2,2,7,7-Tetramethyl-N-{3-[(4-methylphenyl)amino]-3-oxopropyl}tetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-carboxamide

  • Molecular FormulaC22H30N2O7
  • Average mass434.483 Da
  • Monoisotopic mass434.205292 Da
  • ChemSpider ID17463524

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3aR,5S,5aR,8aS,8bR)-2,2,7,7-Tetramethyl-N-{3-[(4-methylphenyl)amino]-3-oxopropyl}tetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-carboxamid [German] [ACD/IUPAC Name]
(3aR,5S,5aR,8aS,8bR)-2,2,7,7-Tetramethyl-N-{3-[(4-methylphenyl)amino]-3-oxopropyl}tetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-carboxamide [ACD/IUPAC Name]
(3aR,5S,5aR,8aS,8bR)-2,2,7,7-Tétraméthyl-N-{3-[(4-méthylphényl)amino]-3-oxopropyl}tétrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyrane-5-carboxamide [French] [ACD/IUPAC Name]
(3aR,5S,5aR,8aS,8bR)-2,2,7,7-tetramethyl-N-[3-(4-methylanilino)-3-oxopropyl]-5,5a,8a,8b-tetrahydro-3aH-di[1,3]dioxolo[5,4-a:5',4'-d]pyran-5-carboxamide
956776-74-2 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 651.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.0±3.0 kJ/mol
    Flash Point: 347.7±31.5 °C
    Index of Refraction: 1.535
    Molar Refractivity: 111.2±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.71
    ACD/LogD (pH 5.5): 3.04
    ACD/BCF (pH 5.5): 120.25
    ACD/KOC (pH 5.5): 1072.83
    ACD/LogD (pH 7.4): 3.04
    ACD/BCF (pH 7.4): 120.25
    ACD/KOC (pH 7.4): 1072.85
    Polar Surface Area: 104 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 41.2±3.0 dyne/cm
    Molar Volume: 357.3±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-014  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  34.19
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1256.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.856E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -19.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0890
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5881  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2076  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0524
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0769
 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):  2.65E-009 Pa (1.99E-011 mm Hg)
  Log Koa (Koawin est  ): 21.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+003 
       Octanol/air (Koa) model:  3.87E+008 
   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 = 114.3115 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.123 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    :  10
      Log Koc:  1.000 

 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 = 0.866 (BCF = 7.347)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.352E+017  hours   (3.063E+016 days)
    Half-Life from Model Lake :  8.02E+018  hours   (3.342E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       6.15e-010       2.25         1000       
   Water     22.5            4.32e+003    1000       
   Soil      77.4            8.64e+003    1000       
   Sediment  0.0949          3.89e+004    0          
     Persistence Time: 3.09e+003 hr

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