ChemSpider 2D Image | MFCD08061963 | C9H18N2O2

MFCD08061963

  • Molecular FormulaC9H18N2O2
  • Average mass186.251 Da
  • Monoisotopic mass186.136826 Da
  • ChemSpider ID16073408

More details:






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

3-BOC-3-METHYLAMINOAZATIDINE
MFCD08061963
[577777-20-9]
3-(n-boc-n-methylamino)-azetidine
3-Boc-3-methylaminoazetidine
577777-20-9 [RN]
Azetidin-3-ylmethyl-carbamic acid tert-butyl ester
Azetidin-3-ylmethyl-carbamic acidtert-butyl ester
Carbamic acid, N-3-azetidinyl-N-methyl-, 1,1-dimethylethyl ester [ACD/Index Name]
MFCD12963843 [MDL number]
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Powder Novochemy [NC-06096]
    • Safety:

      20/21/22 Novochemy [NC-06096]
      20/21/36/37/39 Novochemy [NC-06096]
      GHS07; GHS09 Novochemy [NC-06096]
      H332; H403 Novochemy [NC-06096]
      P332+P313; P305+P351+P338 Novochemy [NC-06096]
      Warning Novochemy [NC-06096]
      Xn Novochemy [NC-06096]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 247.9±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.5±3.0 kJ/mol
Flash Point: 103.7±24.3 °C
Index of Refraction: 1.487
Molar Refractivity: 51.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): -1.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.69
Polar Surface Area: 42 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 36.0±5.0 dyne/cm
Molar Volume: 177.6±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0199  (Modified Grain method)
    Subcooled liquid VP: 0.0343 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):  6.928e+004
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0609e+005 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 :   5.90E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.040E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -8.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7083
   Biowin2 (Non-Linear Model)     :   0.6813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5532  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6625  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2690
   Biowin6 (MITI Non-Linear Model):   0.1305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1603
 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):  4.57 Pa (0.0343 mm Hg)
  Log Koa (Koawin est  ): 9.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.56E-007 
       Octanol/air (Koa) model:  0.00109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.37E-005 
       Mackay model           :  5.25E-005 
       Octanol/air (Koa) model:  0.0803 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3685 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.092 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.81E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  173.3
      Log Koc:  2.239 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.685E-013  L/mol-sec
  Kb Half-Life at pH 8: 2.268E+010  years  
  Kb Half-Life at pH 7: 2.268E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.091 (BCF = 1.234)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.9E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.354E+007  hours   (5.643E+005 days)
    Half-Life from Model Lake : 1.477E+008  hours   (6.156E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000758        8.18         1000       
   Water     40.3            900          1000       
   Soil      59.6            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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