Found 1 result

Search term: DGRPNXSKYKPQDI-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | Phenyl (octahydro-2H-quinolizin-1-ylmethoxy)acetate | C18H25NO3

Phenyl (octahydro-2H-quinolizin-1-ylmethoxy)acetate

  • Molecular FormulaC18H25NO3
  • Average mass303.396 Da
  • Monoisotopic mass303.183441 Da
  • ChemSpider ID3606039

More details:

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

(Octahydro-2H-quinolizin-1-ylméthoxy)acétate de phényle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(octahydro-2H-quinolizin-1-yl)methoxy]-, phenyl ester [ACD/Index Name]
Phenyl (octahydro-2H-quinolizin-1-ylmethoxy)acetate [ACD/IUPAC Name]
Phenyl-(octahydro-2H-chinolizin-1-ylmethoxy)acetat [German] [ACD/IUPAC Name]
PHENYL 2-(2,3,4,6,7,8,9,9A-OCTAHYDRO-1H-QUINOLIZIN-1-YLMETHOXY)ACETATE
PHENYL 2-(OCTAHYDRO-1H-QUINOLIZIN-1-YLMETHOXY)ACETATE
phenyl 2-[(6-azabicyclo[4.4.0]dec-2-yl)methoxy]acetate
PHENYL 2-[(OCTAHYDRO-1H-QUINOLIZIN-1-YL)METHOXY]ACETATE

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

TimTec1_000505 [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: 420.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 208.2±21.8 °C
Index of Refraction: 1.557
Molar Refractivity: 85.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.37
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.48
Polar Surface Area: 39 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 46.1±5.0 dyne/cm
Molar Volume: 266.2±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-006  (Modified Grain method)
    Subcooled liquid VP: 1.84E-005 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):  271
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  758.06 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 :   3.76E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.136E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -6.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3528
   Biowin2 (Non-Linear Model)     :   0.2548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4274  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3461  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3728
   Biowin6 (MITI Non-Linear Model):   0.1327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2924
 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):  0.00245 Pa (1.84E-005 mm Hg)
  Log Koa (Koawin est  ): 9.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00122 
       Octanol/air (Koa) model:  0.00201 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0423 
       Mackay model           :  0.0891 
       Octanol/air (Koa) model:  0.138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.7866 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.550 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0657 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2718
      Log Koc:  3.434 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.326E+001  L/mol-sec
  Kb Half-Life at pH 8:       8.275  hours  
  Kb Half-Life at pH 7:       3.448  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.684 (BCF = 48.32)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.712E+005  hours   (1.13E+004 days)
    Half-Life from Model Lake : 2.959E+006  hours   (1.233E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.0245          3.1          1000       
   Water     13.7            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.39            8.1e+003     0          
     Persistence Time: 1.59e+003 hr

Click to predict properties on the Chemicalize site


Advertisement