ChemSpider 2D Image | 1-(3,4,5-trimethoxybenzoyl)azepane | C16H23NO4

1-(3,4,5-trimethoxybenzoyl)azepane

  • Molecular FormulaC16H23NO4
  • Average mass293.358 Da
  • Monoisotopic mass293.162720 Da
  • ChemSpider ID28627

More details:

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

1-(3,4,5-trimethoxybenzoyl)azepane
1-Azepanyl(3,4,5-trimethoxyphenyl)methanon [German] [ACD/IUPAC Name]
1-Azepanyl(3,4,5-trimethoxyphenyl)methanone [ACD/IUPAC Name]
1-Azépanyl(3,4,5-triméthoxyphényl)méthanone [French] [ACD/IUPAC Name]
Azepan-1-yl-(3,4,5-trimethoxy-phenyl)-methanone
Methanone, (hexahydro-1H-azepin-1-yl)(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
1-[(3,4,5-trimethoxyphenyl)carbonyl]azepane
1H-Azepine, hexahydro-1-(3,4,5-trimethoxybenzoyl)-
21912-09-4 [RN]
5-20-04-00041 [Beilstein]
More...

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

BAS 01130454 [DBID]
BIM-0015640.P001 [DBID]
BRN 1351915 [DBID]
CBMicro_015640 [DBID]
ZINC00037584 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 457.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 230.3±28.7 °C
Index of Refraction: 1.524
Molar Refractivity: 80.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.66
ACD/KOC (pH 5.5): 476.15
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.66
ACD/KOC (pH 7.4): 476.15
Polar Surface Area: 48 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 264.3±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-007  (Modified Grain method)
    Subcooled liquid VP: 7.05E-006 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):  219.6
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.103 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.978E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -9.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2138
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3223  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8613  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6877
   Biowin6 (MITI Non-Linear Model):   0.6521
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3474
 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):  0.00094 Pa (7.05E-006 mm Hg)
  Log Koa (Koawin est  ): 11.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00319 
       Octanol/air (Koa) model:  0.244 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.103 
       Mackay model           :  0.203 
       Octanol/air (Koa) model:  0.951 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.0302 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.078 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2069
      Log Koc:  3.316 

 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 = 0.910 (BCF = 8.135)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.31E+008  hours   (1.379E+007 days)
    Half-Life from Model Lake : 3.611E+009  hours   (1.504E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       3.21e-005       2.16         1000       
   Water     21.5            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.0925          8.1e+003     0          
     Persistence Time: 1.47e+003 hr

Click to predict properties on the Chemicalize site


Advertisement