ChemSpider 2D Image | Tert-butyl 6-(acridine-9-carboxamido)hexylcarbamate | C25H31N3O3

Tert-butyl 6-(acridine-9-carboxamido)hexylcarbamate

  • Molecular FormulaC25H31N3O3
  • Average mass421.532 Da
  • Monoisotopic mass421.236542 Da
  • ChemSpider ID8892419

More details:

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

{6-[(9-Acridinylcarbonyl)amino]hexyl}carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
259222-02-1 [RN]
2-Methyl-2-propanyl {6-[(9-acridinylcarbonyl)amino]hexyl}carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-{6-[(9-acridinylcarbonyl)amino]hexyl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[6-[(9-acridinylcarbonyl)amino]hexyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-Butyl (6-(acridine-9-carboxamido)hexyl)carbamate
Tert-butyl 6-(acridine-9-carboxamido)hexylcarbamate
(6-((ACRIDINE-9-CARBONYL)-AMINO)-HEXYL)-CARBAMIC ACID TERT-BUTYL ESTER
(6-[(ACRIDINE-9-CARBONYL)-AMINO]-HEXYL)-CARBAMIC ACID TERT-BUTYL ESTER
(6-[(Acridine-9-carbonyl)amino]hexyl)carbamicacidtert-butylester
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 668.3±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.2±3.0 kJ/mol
    Flash Point: 358.0±24.6 °C
    Index of Refraction: 1.595
    Molar Refractivity: 125.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.53
    ACD/LogD (pH 5.5): 4.68
    ACD/BCF (pH 5.5): 2124.73
    ACD/KOC (pH 5.5): 8372.80
    ACD/LogD (pH 7.4): 4.68
    ACD/BCF (pH 7.4): 2131.69
    ACD/KOC (pH 7.4): 8400.24
    Polar Surface Area: 80 Å2
    Polarizability: 49.7±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 368.6±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-013  (Modified Grain method)
    Subcooled liquid VP: 5.3E-011 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):  0.003717
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1105 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.029E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -13.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6526
   Biowin2 (Non-Linear Model)     :   0.2690
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9546  (months      )
   Biowin4 (Primary Survey Model) :   3.4852  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0277
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9122
 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):  7.07E-009 Pa (5.3E-011 mm Hg)
  Log Koa (Koawin est  ): 18.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  425 
       Octanol/air (Koa) model:  1.63E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.7489 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.433 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.111E+006
      Log Koc:  6.046 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.512 (BCF = 3253)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.103E+012  hours   (4.595E+010 days)
    Half-Life from Model Lake : 1.203E+013  hours   (5.013E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       0.000105        4.87         1000       
   Water     4.18            1.44e+003    1000       
   Soil      62              2.88e+003    1000       
   Sediment  33.8            1.3e+004     0          
     Persistence Time: 4.23e+003 hr

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