ChemSpider 2D Image | 4-{[3-(Adamantan-1-yl)-4-methoxybenzoyl]amino}benzoic acid | C25H27NO4

4-{[3-(Adamantan-1-yl)-4-methoxybenzoyl]amino}benzoic acid

  • Molecular FormulaC25H27NO4
  • Average mass405.486 Da
  • Monoisotopic mass405.194000 Da
  • ChemSpider ID2343142

More details:

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

4-{[3-(Adamantan-1-yl)-4-methoxybenzoyl]amino}benzoesäure [German] [ACD/IUPAC Name]
4-{[3-(Adamantan-1-yl)-4-methoxybenzoyl]amino}benzoic acid [ACD/IUPAC Name]
Acide 4-{[3-(adamantan-1-yl)-4-méthoxybenzoyl]amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(4-methoxy-3-tricyclo[3.3.1.13,7]dec-1-ylbenzoyl)amino]- [ACD/Index Name]
111008-30-1 [RN]
4-((4-Methoxy-3-tricyclo(3.3.1.1(sup 3,7))dec-1-ylbenzoyl)amino)benzoic acid
Benzoic acid, 4-((4-methoxy-3-tricyclo(3.3.1.1(sup 3,7))dec-1-ylbenzoyl)amino)-

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

CD 394 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 554.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 289.4±30.1 °C
Index of Refraction: 1.652
Molar Refractivity: 114.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.19
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 381.11
ACD/KOC (pH 5.5): 943.83
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 12.60
ACD/KOC (pH 7.4): 31.21
Polar Surface Area: 76 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 313.8±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) =  6.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-013  (Modified Grain method)
    Subcooled liquid VP: 8.26E-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):  0.01236
       log Kow used: 6.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011809 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 :   1.76E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.006E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.28  (KowWin est)
  Log Kaw used:  -13.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8895
   Biowin2 (Non-Linear Model)     :   0.9473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0665  (months      )
   Biowin4 (Primary Survey Model) :   3.3996  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4859
   Biowin6 (MITI Non-Linear Model):   0.0965
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9717
 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):  1.1E-008 Pa (8.26E-011 mm Hg)
  Log Koa (Koawin est  ): 19.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  272 
       Octanol/air (Koa) model:  6.5E+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 =  48.7725 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.632 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    :  8654
      Log Koc:  3.937 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.699E+011  hours   (2.791E+010 days)
    Half-Life from Model Lake : 7.308E+012  hours   (3.045E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.04  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.27  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       8.09e-005       5.26         1000       
   Water     1.86            1.44e+003    1000       
   Soil      46.8            2.88e+003    1000       
   Sediment  51.4            1.3e+004     0          
     Persistence Time: 5.62e+003 hr

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