ChemSpider 2D Image | Ethyl hexahydrospiro[cyclohexane-1,3'-pyrrolizine]-1'-carboxylate | C15H25NO2

Ethyl hexahydrospiro[cyclohexane-1,3'-pyrrolizine]-1'-carboxylate

  • Molecular FormulaC15H25NO2
  • Average mass251.365 Da
  • Monoisotopic mass251.188522 Da
  • ChemSpider ID4095127

More details:






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

Ethyl hexahydrospiro[cyclohexane-1,3'-pyrrolizine]-1'-carboxylate [ACD/IUPAC Name]
Ethyl-hexahydrospiro[cyclohexane-1,3'-pyrrolizine]-1'-carboxylat [German] [ACD/IUPAC Name]
Hexahydrospiro[cyclohexane-1,3'-pyrrolizine]-1'-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Spiro[cyclohexane-1,3'-[3H]pyrrolizine]-1'-carboxylic acid, hexahydro-, ethyl ester [ACD/Index Name]
889973-40-4 [RN]
Ethyl 1,1'-spiro(cyclohexano)-2,3,4,5,6,7-hexahydro-1H-pyrrolo[1,2a]pyrrole-3-carboxylate
ethyl spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,1'-cyclohexane]-1-carboxylate
ethyl spiro[cyclohexane-1,3'-perhydropyrrolizine]-7-carboxylate
MFCD06619358

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

ZERO/005649 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 339.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 116.3±14.0 °C
Index of Refraction: 1.527
Molar Refractivity: 71.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.16
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.26
Polar Surface Area: 30 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 41.5±5.0 dyne/cm
Molar Volume: 231.0±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000156  (Modified Grain method)
    Subcooled liquid VP: 0.000743 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):  270.6
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  524.09 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 :   1.27E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.907E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -5.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4129
   Biowin2 (Non-Linear Model)     :   0.3948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3170  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5431
   Biowin6 (MITI Non-Linear Model):   0.3997
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4560
 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):  0.0991 Pa (0.000743 mm Hg)
  Log Koa (Koawin est  ): 8.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.03E-005 
       Octanol/air (Koa) model:  0.00013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00109 
       Mackay model           :  0.00242 
       Octanol/air (Koa) model:  0.0103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0404 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.561 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4012
      Log Koc:  3.603 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.972E-006  L/mol-sec
  Kb Half-Life at pH 8:    7390.811  years  
  Kb Half-Life at pH 7: 7.391E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.953 (BCF = 89.65)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7311  hours   (304.6 days)
    Half-Life from Model Lake : 7.989E+004  hours   (3329 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.222           7.12         1000       
   Water     16.7            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  1.05            8.1e+003     0          
     Persistence Time: 1.18e+003 hr




                    

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