ChemSpider 2D Image | Heptyl 4-[(adamantan-1-ylacetyl)amino]benzoate | C26H37NO3

Heptyl 4-[(adamantan-1-ylacetyl)amino]benzoate

  • Molecular FormulaC26H37NO3
  • Average mass411.577 Da
  • Monoisotopic mass411.277344 Da
  • ChemSpider ID4102793

More details:

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

4-{[2-(Adamantan-1-yl)acétyl]amino}benzoate d'heptyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(2-tricyclo[3.3.1.13,7]dec-1-ylacetyl)amino]-, heptyl ester [ACD/Index Name]
Heptyl 4-[(adamantan-1-ylacetyl)amino]benzoate [ACD/IUPAC Name]
Heptyl-4-[(adamantan-1-ylacetyl)amino]benzoat [German] [ACD/IUPAC Name]
698986-07-1 [RN]
benzoic acid, 4-[(tricyclo[3.3.1.13,7]dec-1-ylacetyl)amino]-, heptyl ester
heptyl 4-(2-(adamantan-1-yl)acetamido)benzoate
heptyl 4-(2-adamantanylacetylamino)benzoate
heptyl 4-[(1-adamantylacetyl)amino]benzoate
heptyl 4-[(tricyclo[3.3.1.13,7]dec-1-ylacetyl)amino]benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3670/0155583 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 573.1±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.9±3.0 kJ/mol
    Flash Point: 300.4±25.4 °C
    Index of Refraction: 1.564
    Molar Refractivity: 120.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 8.39
    ACD/LogD (pH 5.5): 8.07
    ACD/BCF (pH 5.5): 806435.19
    ACD/KOC (pH 5.5): 588154.81
    ACD/LogD (pH 7.4): 8.07
    ACD/BCF (pH 7.4): 806435.19
    ACD/KOC (pH 7.4): 588154.81
    Polar Surface Area: 55 Å2
    Polarizability: 47.7±0.5 10-24cm3
    Surface Tension: 47.0±3.0 dyne/cm
    Molar Volume: 369.7±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) =  7.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-011  (Modified Grain method)
    Subcooled liquid VP: 2.88E-009 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):  0.0005287
       log Kow used: 7.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00088071 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.813E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.83  (KowWin est)
  Log Kaw used:  -7.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8604
   Biowin2 (Non-Linear Model)     :   0.9830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4618  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8039  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5605
   Biowin6 (MITI Non-Linear Model):   0.2520
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0930
 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):  3.84E-007 Pa (2.88E-009 mm Hg)
  Log Koa (Koawin est  ): 15.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81 
       Octanol/air (Koa) model:  1.28E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.9904 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.891 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.901E+005
      Log Koc:  5.463 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.666 (BCF = 4638)
       log Kow used: 7.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.747E+006  hours   (1.561E+005 days)
    Half-Life from Model Lake : 4.088E+007  hours   (1.703E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0674          7.78         1000       
   Water     1.81            900          1000       
   Soil      32.7            1.8e+003     1000       
   Sediment  65.4            8.1e+003     0          
     Persistence Time: 3.4e+003 hr

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