ChemSpider 2D Image | tert-Butyl-5-oxo-1,4-diazepan-1-carboxylat | C10H18N2O3

tert-Butyl-5-oxo-1,4-diazepan-1-carboxylat

  • Molecular FormulaC10H18N2O3
  • Average mass214.262 Da
  • Monoisotopic mass214.131744 Da
  • ChemSpider ID13484119

More details:






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

190900-21-1 [RN]
1H-1,4-Diazepine-1-carboxylic acid, hexahydro-5-oxo-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 5-oxo-1,4-diazepane-1-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-5-oxo-1,4-diazepan-1-carboxylat [German] [ACD/IUPAC Name]
5-Oxo-[1,4]diazepane-1-carboxylic acid tert-butyl ester
5-Oxo-1,4-diazépane-1-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-Butyl 5-oxo-1,4-diazepane-1-carboxylate
tert-Butyl-5-oxo-1,4-diazepan-1-carboxylat
[190900-21-1] [RN]
1,4-Diazepan-5-one N1-BOC protected
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD04115319 [DBID]
CCRIS 4693 [DBID]
MFCD03426076 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Powder Novochemy [NC-05591]
    • Safety:

      20/21/22 Novochemy [NC-05591]
      20/21/36/37/39 Novochemy [NC-05591]
      GHS07; GHS09 Novochemy [NC-05591]
      H332; H403 Novochemy [NC-05591]
      IRRITANT Matrix Scientific 040980
      Irritant/Keep Cold SynQuest 4H56-1-0CH, 4H56-1-H9
      P301+P310; P337+P313 Novochemy [NC-05591]
      R52/53 Novochemy [NC-05591]
      Warning Novochemy [NC-05591]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 373.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.0±3.0 kJ/mol
Flash Point: 179.4±25.9 °C
Index of Refraction: 1.475
Molar Refractivity: 54.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.70
ACD/LogD (pH 5.5): 0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.36
ACD/LogD (pH 7.4): 0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.36
Polar Surface Area: 59 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 195.0±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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-006  (Modified Grain method)
    Subcooled liquid VP: 7.51E-005 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):  1.186e+004
       log Kow used: 0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1059e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.386E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -8.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7513
   Biowin2 (Non-Linear Model)     :   0.8747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4126  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7842  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3056
   Biowin6 (MITI Non-Linear Model):   0.2785
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7848
 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):  0.01 Pa (7.51E-005 mm Hg)
  Log Koa (Koawin est  ): 8.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0003 
       Octanol/air (Koa) model:  0.000166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0107 
       Mackay model           :  0.0234 
       Octanol/air (Koa) model:  0.0131 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.2093 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0171 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  118.7
      Log Koc:  2.075 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.909E-016  L/mol-sec
  Kb Half-Life at pH 8: 1.150E+014  years  
  Kb Half-Life at pH 7: 1.150E+015  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.21E+006  hours   (2.588E+005 days)
    Half-Life from Model Lake : 6.775E+007  hours   (2.823E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00189         5.11         1000       
   Water     44              900          1000       
   Soil      55.9            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

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