ChemSpider 2D Image | N-(1,5-Dihydro-2,4-benzodioxepin-3-ylmethyl)-4-methoxyaniline | C17H19NO3

N-(1,5-Dihydro-2,4-benzodioxepin-3-ylmethyl)-4-methoxyaniline

  • Molecular FormulaC17H19NO3
  • Average mass285.338 Da
  • Monoisotopic mass285.136505 Da
  • ChemSpider ID676030

More details:

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

(5,9-Dihydro-6,8-dioxa-benzocyclohepten-7-ylmethyl)-(4-methoxy-phenyl)-amine
(5,9-Dihydro-6,8-dioxa-benzocyclohepten-7-yl-methyl)-(4-methoxy-phenyl)-amine
2,4-Benzodioxepin-3-methanamine, 1,5-dihydro-N-(4-methoxyphenyl)- [ACD/Index Name]
312585-47-0 [RN]
N-(1,5-Dihydro-2,4-benzodioxepin-3-ylmethyl)-4-methoxyanilin [German] [ACD/IUPAC Name]
N-(1,5-Dihydro-2,4-benzodioxepin-3-ylmethyl)-4-methoxyaniline [ACD/IUPAC Name]
N-(1,5-Dihydro-2,4-benzodioxépin-3-ylméthyl)-4-méthoxyaniline [French] [ACD/IUPAC Name]
N-(3,5-DIHYDRO-1H-2,4-BENZODIOXEPIN-3-YLMETHYL)-4-METHOXYANILINE
N-[(3,5-dihydro-1H-2,4-benzodioxepin-3-yl)methyl]-4-methoxyaniline
(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)(4-methoxyphenyl)amine
More...

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

BAS 01217020 [DBID]
MFCD01909798 [DBID]
ZINC00258218 [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: 465.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 189.5±16.8 °C
    Index of Refraction: 1.586
    Molar Refractivity: 82.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.73
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 106.10
    ACD/KOC (pH 5.5): 961.09
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 113.88
    ACD/KOC (pH 7.4): 1031.54
    Polar Surface Area: 40 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 245.0±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.42E-007  (Modified Grain method)
    Subcooled liquid VP: 1.04E-005 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):  67.45
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.67E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.574E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -9.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1849
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3582  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3853  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0797
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5705
 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):  0.00139 Pa (1.04E-005 mm Hg)
  Log Koa (Koawin est  ): 12.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00216 
       Octanol/air (Koa) model:  0.506 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0725 
       Mackay model           :  0.148 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.4442 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.724 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.11 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  112.9
      Log Koc:  2.053 

 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 = 1.414 (BCF = 25.97)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  6.67E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.483E+008  hours   (6.178E+006 days)
    Half-Life from Model Lake : 1.618E+009  hours   (6.74E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       5.76e-005       3.45         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.187           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement