ChemSpider 2D Image | 3-[(4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2-HYDROXYBENZOYL)BENZOATE | C27H26N2O6

3-[(4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2-HYDROXYBENZOYL)BENZOATE

  • Molecular FormulaC27H26N2O6
  • Average mass474.505 Da
  • Monoisotopic mass474.179077 Da
  • ChemSpider ID8226128
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3R,4R)-3-[(4-Hydroxybenzoyl)amino]-4-azepanyl 4-(2-hydroxybenzoyl)benzoate [ACD/IUPAC Name]
(3R,4R)-3-[(4-Hydroxybenzoyl)amino]-4-azepanyl-4-(2-hydroxybenzoyl)benzoat [German] [ACD/IUPAC Name]
3-[(4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2-HYDROXYBENZOYL)BENZOATE
4-(2-Hydroxybenzoyl)benzoate de (3R,4R)-3-[(4-hydroxybenzoyl)amino]-4-azépanyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(2-hydroxybenzoyl)-, (3R,4R)-hexahydro-3-[(4-hydroxybenzoyl)amino]-1H-azepin-4-yl ester [ACD/Index Name]
AHI
BALANOL ANALOG 2
DESCARBOXY-NOR-N(ω)-HYDROXY-L-ARGININE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 715.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.3±3.0 kJ/mol
Flash Point: 386.4±32.9 °C
Index of Refraction: 1.669
Molar Refractivity: 128.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 1.12
ACD/KOC (pH 5.5): 5.35
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 11.69
ACD/KOC (pH 7.4): 55.98
Polar Surface Area: 125 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 71.7±5.0 dyne/cm
Molar Volume: 343.5±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  707.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-019  (Modified Grain method)
    Subcooled liquid VP: 3.08E-016 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):  1.961
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13852 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.368E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -21.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2983
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3513  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6980  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2527
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1594
 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):  4.11E-014 Pa (3.08E-016 mm Hg)
  Log Koa (Koawin est  ): 25.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.31E+007 
       Octanol/air (Koa) model:  1.28E+013 
   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 = 171.2147 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.750 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.091E+005
      Log Koc:  5.490 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.106E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.710  years  
  Kb Half-Life at pH 7:      27.095  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.440 (BCF = 27.55)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.665E+020  hours   (1.527E+019 days)
    Half-Life from Model Lake : 3.998E+021  hours   (1.666E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       1.76e-007       1.5          1000       
   Water     11.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.93            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement