ChemSpider 2D Image | 2-Oxa-6-azaspiro[3.3]heptane | C5H9NO

2-Oxa-6-azaspiro[3.3]heptane

  • Molecular FormulaC5H9NO
  • Average mass99.131 Da
  • Monoisotopic mass99.068413 Da
  • ChemSpider ID16136252

More details:






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

174-78-7 [RN]
2-Oxa-6-azaspiro[3.3]heptan [German] [ACD/IUPAC Name]
2-Oxa-6-azaspiro[3.3]heptane [ACD/Index Name] [ACD/IUPAC Name]
2-Oxa-6-azaspiro[3.3]heptane [French] [ACD/Index Name] [ACD/IUPAC Name]
MFCD12407093 [MDL number]
(4S)-4-hydroxy-3-methyl-2-prop-2-ynyl-cyclopent-2-en-1-one
[174-78-7] [RN]
1045709-32-7 [RN]
105895-93-0 [RN]
1159599-99-1 [RN]
More...

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

CCRIS 4693 [DBID]
  • Miscellaneous
    • Appearance:

      Off-White Powder Novochemy [NC-09837]
    • Safety:

      20/21/22 Novochemy [NC-09837]
      20/21/36/37/39 Novochemy [NC-09837]
      GHS07; GHS09 Novochemy [NC-09837]
      H332; H403 Novochemy [NC-09837]
      IRRITANT Matrix Scientific 067045
      P305+P351+P338; P376; P270 Novochemy [NC-09837]
      R52/53 Novochemy [NC-09837]
      Warning Novochemy [NC-09837]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 165.7±40.0 °C at 760 mmHg
Vapour Pressure: 1.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.2±3.0 kJ/mol
Flash Point: 51.2±16.8 °C
Index of Refraction: 1.514
Molar Refractivity: 26.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.55
ACD/LogD (pH 5.5): -3.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 21 Å2
Polarizability: 10.5±0.5 10-24cm3
Surface Tension: 36.2±5.0 dyne/cm
Molar Volume: 88.1±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) =  -0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  144.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.40E-009  atm-m3/mole
   Group Method:   6.29E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.770E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.29  (KowWin est)
  Log Kaw used:  -6.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3229
   Biowin2 (Non-Linear Model)     :   0.0800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7837  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5848  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5985
   Biowin6 (MITI Non-Linear Model):   0.6496
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0582
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  635 Pa (4.76 mm Hg)
  Log Koa (Koawin est  ): 6.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.73E-009 
       Octanol/air (Koa) model:  3.66E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.71E-007 
       Mackay model           :  3.78E-007 
       Octanol/air (Koa) model:  2.93E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.9074 E-12 cm3/molecule-sec
      Half-Life =     0.429 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.153 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.74E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.438
      Log Koc:  0.926 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.29 (estimated)

 Volatilization from Water:
    Henry LC:  8.4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.94E+004  hours   (2892 days)
    Half-Life from Model Lake : 7.571E+005  hours   (3.155E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.172           10.3         1000       
   Water     39.9            360          1000       
   Soil      59.9            720          1000       
   Sediment  0.0733          3.24e+003    0          
     Persistence Time: 533 hr




                    

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