ChemSpider 2D Image | Morpholine-4-carboxylic acid indan-5-yl ester | C14H17NO3

Morpholine-4-carboxylic acid indan-5-yl ester

  • Molecular FormulaC14H17NO3
  • Average mass247.290 Da
  • Monoisotopic mass247.120850 Da
  • ChemSpider ID847930

More details:

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

2,3-Dihydro-1H-inden-5-yl 4-morpholinecarboxylate [ACD/IUPAC Name]
2,3-Dihydro-1H-inden-5-yl morpholine-4-carboxylate
2,3-Dihydro-1H-inden-5-yl-4-morpholincarboxylat [German] [ACD/IUPAC Name]
4-Morpholinecarboxylate de 2,3-dihydro-1H-indén-5-yle [French] [ACD/IUPAC Name]
4-Morpholinecarboxylic acid, 2,3-dihydro-1H-inden-5-yl ester [ACD/Index Name]
Morpholine-4-carboxylic acid indan-5-yl ester
indan-5-yl morpholine-4-carboxylate

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

BAS 08196512 [DBID]
MLS000064323 [DBID]
SDCCGMLS-0009229.P002 [DBID]
SMR000076491 [DBID]
ZINC00621563 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 393.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 191.5±27.9 °C
Index of Refraction: 1.578
Molar Refractivity: 66.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 111.34
ACD/KOC (pH 5.5): 1015.34
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 111.34
ACD/KOC (pH 7.4): 1015.34
Polar Surface Area: 39 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 200.8±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000192 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):  171.9
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1981.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.97E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.657E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -6.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3620
   Biowin2 (Non-Linear Model)     :   0.0510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5973  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6748  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0911
   Biowin6 (MITI Non-Linear Model):   0.0717
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4818
 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):  0.0256 Pa (0.000192 mm Hg)
  Log Koa (Koawin est  ): 8.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000117 
       Octanol/air (Koa) model:  0.0002 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00421 
       Mackay model           :  0.00929 
       Octanol/air (Koa) model:  0.0157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 284.8755 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.033 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.203750 E-17 cm3/molecule-sec
      Half-Life =     0.140 Days (at 7E11 mol/cm3)
      Half-Life =      3.353 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00675 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  364.7
      Log Koc:  2.562 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.490E-012  L/mol-sec
  Kb Half-Life at pH 8: 1.474E+010  years  
  Kb Half-Life at pH 7: 1.474E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.242 (BCF = 17.45)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  9.97E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.235E+004  hours   (3848 days)
    Half-Life from Model Lake : 1.008E+006  hours   (4.198E+004 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       0.025           0.71         1000       
   Water     20.8            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  0.177           8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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