ChemSpider 2D Image | Diisopropyl 2,2'-(3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-diyl)diacetate | C19H32N2O5

Diisopropyl 2,2'-(3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-diyl)diacetate

  • Molecular FormulaC19H32N2O5
  • Average mass368.468 Da
  • Monoisotopic mass368.231110 Da
  • ChemSpider ID1021549

More details:

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

(5-Isopropoxycarbonylmethyl-3,7-dimethyl-9-oxo-3,7-diaza-bicyclo[3.3.1]non-1-yl)-acetic acid isopropyl ester
2,2'-(3,7-Diméthyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-diyl)diacétate de diisopropyle [French] [ACD/IUPAC Name]
3,7-Diazabicyclo[3.3.1]nonane-1,5-diacetic acid, 3,7-dimethyl-9-oxo-, bis(1-methylethyl) ester [ACD/Index Name]
Diisopropyl 2,2'-(3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-diyl)diacetate [ACD/IUPAC Name]
Diisopropyl-2,2'-(3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-1,5-diyl)diacetat [German] [ACD/IUPAC Name]
334505-38-3 [RN]
dipropan-2-yl 2,2'-(3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-diyl)diacetate
isopropyl [5-(2-isopropoxy-2-oxoethyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]non-1-yl]acetate

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

AJ-292/37229001 [DBID]
BAS 01579709 [DBID]
MLS000527747 [DBID]
SMR000120321 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 443.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 222.0±28.7 °C
    Index of Refraction: 1.497
    Molar Refractivity: 96.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.75
    ACD/LogD (pH 5.5): 0.32
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.83
    ACD/LogD (pH 7.4): 1.82
    ACD/BCF (pH 7.4): 12.55
    ACD/KOC (pH 7.4): 183.77
    Polar Surface Area: 76 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 39.6±3.0 dyne/cm
    Molar Volume: 330.7±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-007  (Modified Grain method)
    Subcooled liquid VP: 8.72E-006 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):  3800
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6043e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.971E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -14.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1489
   Biowin2 (Non-Linear Model)     :   0.0824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7090  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8689  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4656
   Biowin6 (MITI Non-Linear Model):   0.1758
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2675
 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):  0.00116 Pa (8.72E-006 mm Hg)
  Log Koa (Koawin est  ): 15.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00258 
       Octanol/air (Koa) model:  923 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0853 
       Mackay model           :  0.171 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 279.1699 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.586 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  240.6
      Log Koc:  2.381 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.749E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.820  years  
  Kb Half-Life at pH 7:      38.200  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.299 (BCF = 1.991)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.645E+012  hours   (3.602E+011 days)
    Half-Life from Model Lake : 9.431E+013  hours   (3.93E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.05e-009       0.919        1000       
   Water     42              4.32e+003    1000       
   Soil      57.9            8.64e+003    1000       
   Sediment  0.0998          3.89e+004    0          
     Persistence Time: 1.87e+003 hr

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