ChemSpider 2D Image | 2-(Adamantan-1-ylcarbamoyl)benzoic acid | C18H21NO3

2-(Adamantan-1-ylcarbamoyl)benzoic acid

  • Molecular FormulaC18H21NO3
  • Average mass299.364 Da
  • Monoisotopic mass299.152130 Da
  • ChemSpider ID2050443

More details:

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

2-(Adamantan-1-ylcarbamoyl)benzoesäure [German] [ACD/IUPAC Name]
2-(Adamantan-1-ylcarbamoyl)benzoic acid [ACD/IUPAC Name]
Acide 2-(adamantan-1-ylcarbamoyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(tricyclo[3.3.1.13,7]dec-1-ylamino)carbonyl]- [ACD/Index Name]
2-(1-adamantylcarbamoyl)benzoic acid
2-[(1-adamantylamino)carbonyl]benzoic acid
2-[(adamantan-1-yl)carbamoyl]benzoic acid
26878-89-7 [RN]
AC1MCHR8
AC1Q73LY
More...

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

CBDivE_015220 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 516.5±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±3.0 kJ/mol
    Flash Point: 266.2±25.4 °C
    Index of Refraction: 1.623
    Molar Refractivity: 81.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): 1.29
    ACD/BCF (pH 5.5): 1.77
    ACD/KOC (pH 5.5): 13.42
    ACD/LogD (pH 7.4): 0.27
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.30
    Polar Surface Area: 66 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 58.7±5.0 dyne/cm
    Molar Volume: 231.2±5.0 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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.52E-010  (Modified Grain method)
    Subcooled liquid VP: 4.82E-008 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):  6.906
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.154 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 :   1.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.149E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -11.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8081
   Biowin2 (Non-Linear Model)     :   0.8955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3591  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4756  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5813
   Biowin6 (MITI Non-Linear Model):   0.2941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7839
 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):  6.43E-006 Pa (4.82E-008 mm Hg)
  Log Koa (Koawin est  ): 15.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.467 
       Octanol/air (Koa) model:  362 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.8134 E-12 cm3/molecule-sec
      Half-Life =     0.414 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.972 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  286.6
      Log Koc:  2.457 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.467E+009  hours   (3.945E+008 days)
    Half-Life from Model Lake : 1.033E+011  hours   (4.303E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       2.05e-005       9.95         1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.69            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement