ChemSpider 2D Image | N-[4-(Adamantan-1-yl)benzoyl]valine | C22H29NO3

N-[4-(Adamantan-1-yl)benzoyl]valine

  • Molecular FormulaC22H29NO3
  • Average mass355.471 Da
  • Monoisotopic mass355.214752 Da
  • ChemSpider ID4403856

More details:

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

N-[4-(Adamantan-1-yl)benzoyl]valin [German] [ACD/IUPAC Name]
N-[4-(Adamantan-1-yl)benzoyl]valine [ACD/IUPAC Name]
N-[4-(Adamantan-1-yl)benzoyl]valine [French] [ACD/IUPAC Name]
N-[4-(tricyclo[3.3.1.13,7]dec-1-yl)benzoyl]valine
Valine, N-(4-tricyclo[3.3.1.13,7]dec-1-ylbenzoyl)- [ACD/Index Name]
2-(4-(adamantan-1-yl)benzamido)-3-methylbutanoic acid
2-(4-Adamantan-1-yl-benzoylamino)-3-methyl-butyric acid
2-[(4-adamantanylphenyl)carbonylamino]-3-methylbutanoic acid
N-[4-(1-adamantyl)benzoyl]valine
N-{[4-(tricyclo[3.3.1.13,7]dec-1-yl)phenyl]carbonyl}valine

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

A2619/0111422 [DBID]
AK-918/15225054 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 550.6±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.4±3.0 kJ/mol
    Flash Point: 286.8±28.2 °C
    Index of Refraction: 1.582
    Molar Refractivity: 100.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.88
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 8.21
    ACD/KOC (pH 5.5): 41.03
    ACD/LogD (pH 7.4): 0.66
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.33
    Polar Surface Area: 66 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 300.1±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-011  (Modified Grain method)
    Subcooled liquid VP: 7.27E-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):  0.1407
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1246 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.825E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -10.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6772
   Biowin2 (Non-Linear Model)     :   0.3946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5119  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7724  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1180
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3535
 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):  9.69E-007 Pa (7.27E-009 mm Hg)
  Log Koa (Koawin est  ): 15.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09 
       Octanol/air (Koa) model:  740 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.3028 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.266 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.318E+004
      Log Koc:  4.120 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.411E+008  hours   (2.255E+007 days)
    Half-Life from Model Lake : 5.903E+009  hours   (2.46E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       0.00188         6.53         1000       
   Water     6.02            900          1000       
   Soil      62.3            1.8e+003     1000       
   Sediment  31.7            8.1e+003     0          
     Persistence Time: 2.62e+003 hr

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