ChemSpider 2D Image | 3-[(Adamantan-1-ylcarbonyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoic acid | C23H31NO5

3-[(Adamantan-1-ylcarbonyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoic acid

  • Molecular FormulaC23H31NO5
  • Average mass401.496 Da
  • Monoisotopic mass401.220215 Da
  • ChemSpider ID3229971

More details:

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

3-[(Adamantan-1-ylcarbonyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoic acid [ACD/IUPAC Name]
3-[(Adamantan-1-ylcarbonyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propansäure [German] [ACD/IUPAC Name]
Acide 3-[(adamantan-1-ylcarbonyl)amino]-3-(4-éthoxy-3-méthoxyphényl)propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 4-ethoxy-3-methoxy-β-[(tricyclo[3.3.1.13,7]dec-1-ylcarbonyl)amino]- [ACD/Index Name]
3-(4-ethoxy-3-methoxyphenyl)-3-[(tricyclo[3.3.1.13,7]dec-1-ylcarbonyl)amino]propanoic acid
3-(adamantanylcarbonylamino)-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
3-[(1-adamantylcarbonyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
3-[(Adamantane-1-carbonyl)-amino]-3-(4-ethoxy-3-methoxy-phenyl)-propionic acid

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

A3003/0126497 [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: 614.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.9±3.0 kJ/mol
Flash Point: 325.5±31.5 °C
Index of Refraction: 1.574
Molar Refractivity: 108.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 15.70
ACD/KOC (pH 5.5): 103.65
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.77
Polar Surface Area: 85 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 327.9±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-012  (Modified Grain method)
    Subcooled liquid VP: 5.83E-010 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):  1.438
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0055 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 :   9.98E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.295E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -14.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9191
   Biowin2 (Non-Linear Model)     :   0.9682
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2939  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8603  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5538
   Biowin6 (MITI Non-Linear Model):   0.1901
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4853
 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):  7.77E-008 Pa (5.83E-010 mm Hg)
  Log Koa (Koawin est  ): 18.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.6 
       Octanol/air (Koa) model:  4.67E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.3092 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.333 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.126E+004
      Log Koc:  4.052 

 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: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  9.98E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.176E+013  hours   (4.898E+011 days)
    Half-Life from Model Lake : 1.282E+014  hours   (5.343E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       1.8e-006        2.67         1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  2.02            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

Click to predict properties on the Chemicalize site


Advertisement