ChemSpider 2D Image | N-Methyl-N-2-oxa-6-azatricyclo[4.2.1.0~3,7~]non-8-ylformamide | C9H14N2O2

N-Methyl-N-2-oxa-6-azatricyclo[4.2.1.03,7]non-8-ylformamide

  • Molecular FormulaC9H14N2O2
  • Average mass182.220 Da
  • Monoisotopic mass182.105530 Da
  • ChemSpider ID96997

More details:






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

Formamide, N-(hexahydro-2,4-methano-4H-furo[3,2-b]pyrrol-3-yl)-N-methyl- [ACD/Index Name]
N-Methyl-N-2-oxa-6-azatricyclo[4.2.1.03,7]non-8-ylformamid [German] [ACD/IUPAC Name]
N-Methyl-N-2-oxa-6-azatricyclo[4.2.1.03,7]non-8-ylformamide [ACD/IUPAC Name]
N-Méthyl-N-2-oxa-6-azatricyclo[4.2.1.03,7]non-8-ylformamide [French] [ACD/IUPAC Name]
38964-33-9 [RN]
Formamide, N-((2R,3R,3aS,4S,6aS)-hexahydro-2,4-methano-4H-furo(3,2-b)pyrrol-3-yl)-N-methyl-
Formamide, N-(hexahydro-2,4-methano-4H-furo(3,2-b)pyrrol-3-yl)-N-methyl-, (2R-(2α,3α,3aβ,4α,6aβ))-
N-Formylloline

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

Density: 1.3±0.1 g/cm3
Boiling Point: 349.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 165.2±26.5 °C
Index of Refraction: 1.589
Molar Refractivity: 47.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.21
ACD/LogD (pH 5.5): -1.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.18
ACD/LogD (pH 7.4): -0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.90
Polar Surface Area: 33 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 140.4±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) =  -2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000995  (Modified Grain method)
    Subcooled liquid VP: 0.00413 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):  1e+006
       log Kow used: -2.34 (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 :   1.08E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.386E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.34  (KowWin est)
  Log Kaw used:  -12.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3183
   Biowin2 (Non-Linear Model)     :   0.0731
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4788  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4925  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3227
   Biowin6 (MITI Non-Linear Model):   0.0701
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3457
 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):  0.551 Pa (0.00413 mm Hg)
  Log Koa (Koawin est  ): 10.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45E-006 
       Octanol/air (Koa) model:  0.00254 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000197 
       Mackay model           :  0.000436 
       Octanol/air (Koa) model:  0.169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.8471 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.838 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000316 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -2.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.318E+010  hours   (3.049E+009 days)
    Half-Life from Model Lake : 7.983E+011  hours   (3.326E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.52e-007       3.67         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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