ChemSpider 2D Image | tert-Butyl 4-(3-phenylpropyl)-1,4-diazepane-1-carboxylate | C19H30N2O2

tert-Butyl 4-(3-phenylpropyl)-1,4-diazepane-1-carboxylate

  • Molecular FormulaC19H30N2O2
  • Average mass318.454 Da
  • Monoisotopic mass318.230713 Da
  • ChemSpider ID13601084

More details:

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

198895-74-8 [RN]
1H-1,4-Diazepine-1-carboxylic acid, hexahydro-4-(3-phenylpropyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-(3-phenylpropyl)-1,4-diazepane-1-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-(3-phenylpropyl)-1,4-diazepan-1-carboxylat [German] [ACD/IUPAC Name]
4-(3-Phénylpropyl)-1,4-diazépane-1-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-Butyl 4-(3-phenylpropyl)-1,4-diazepane-1-carboxylate
tert-butyl-4-(3-phenylpropyl)-1,4-diazepane-1-carboxylate
TERT-BUTYL4-(3-PHENYLPROPYL)-1,4-DIAZEPANE-1-CARBOXYLATE

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

CCRIS 4693 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 426.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 211.8±28.7 °C
Index of Refraction: 1.518
Molar Refractivity: 93.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 1.34
ACD/KOC (pH 5.5): 8.63
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 68.29
ACD/KOC (pH 7.4): 439.49
Polar Surface Area: 33 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 308.3±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-006  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  14.17
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.529 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 :   2.45E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.075E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -8.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4690
   Biowin2 (Non-Linear Model)     :   0.1117
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9289  (months      )
   Biowin4 (Primary Survey Model) :   3.0768  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1119
   Biowin6 (MITI Non-Linear Model):   0.0161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7406
 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):  0.00209 Pa (1.57E-005 mm Hg)
  Log Koa (Koawin est  ): 13.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00143 
       Octanol/air (Koa) model:  7.57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0492 
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.3062 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.008 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.076 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.219E+004
      Log Koc:  4.794 

 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 = 2.760 (BCF = 575.3)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.265E+007  hours   (1.777E+006 days)
    Half-Life from Model Lake : 4.652E+008  hours   (1.938E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.000115        2.02         1000       
   Water     7.71            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  7.43            1.3e+004     0          
     Persistence Time: 3.08e+003 hr

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