ChemSpider 2D Image | tert-butyl 4-(1H-imidazol-1-ylmethyl)-1,4-diazepane-1-carboxylate | C14H24N4O2

tert-butyl 4-(1H-imidazol-1-ylmethyl)-1,4-diazepane-1-carboxylate

  • Molecular FormulaC14H24N4O2
  • Average mass280.366 Da
  • Monoisotopic mass280.189911 Da
  • ChemSpider ID20571912

More details:






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

1H-1,4-Diazepine-1-carboxylic acid, hexahydro-4-(1H-imidazol-1-ylmethyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-(1H-imidazol-1-ylmethyl)-1,4-diazepane-1-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-(1H-imidazol-1-ylmethyl)-1,4-diazepan-1-carboxylat
2-Methyl-2-propanyl-4-(1H-imidazol-1-ylmethyl)-1,4-diazepan-1-carboxylat [German] [ACD/IUPAC Name]
4-(1H-Imidazol-1-ylméthyl)-1,4-diazépane-1-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-butyl 4-(1H-imidazol-1-ylmethyl)-1,4-diazepane-1-carboxylate
4-Imidazol-1-ylmethyl-[1,4]diazepane-1-carboxylic acid tert-butyl ester
912763-08-7 [RN]
atoms 20 bonds 21
MFCD08692532
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 421.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 208.9±27.3 °C
Index of Refraction: 1.560
Molar Refractivity: 79.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.49
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.14
ACD/KOC (pH 7.4): 138.03
Polar Surface Area: 51 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 42.5±7.0 dyne/cm
Molar Volume: 244.6±7.0 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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-007  (Modified Grain method)
    Subcooled liquid VP: 7.31E-006 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):  7312
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72070 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.519E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -11.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3044
   Biowin2 (Non-Linear Model)     :   0.0197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0660  (months      )
   Biowin4 (Primary Survey Model) :   3.1954  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0087
   Biowin6 (MITI Non-Linear Model):   0.0277
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6721
 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):  0.000975 Pa (7.31E-006 mm Hg)
  Log Koa (Koawin est  ): 12.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00308 
       Octanol/air (Koa) model:  1.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.1 
       Mackay model           :  0.198 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.9014 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.834 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1074
      Log Koc:  3.031 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.012E-014  L/mol-sec
  Kb Half-Life at pH 8: 7.291E+011  years  
  Kb Half-Life at pH 7: 7.291E+012  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.514 (BCF = 3.267)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.242E+009  hours   (2.184E+008 days)
    Half-Life from Model Lake : 5.719E+010  hours   (2.383E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       1.88e-006       1.67         1000       
   Water     32.8            1.44e+003    1000       
   Soil      67.1            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.54e+003 hr




                    

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