ChemSpider 2D Image | N-(1,5-Dihydro-2,4-benzodioxepin-3-ylmethyl)-4-methylaniline | C17H19NO2

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

  • Molecular FormulaC17H19NO2
  • Average mass269.338 Da
  • Monoisotopic mass269.141571 Da
  • ChemSpider ID612209

More details:

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

(5,9-Dihydro-6,8-dioxa-benzocyclohepten-7-ylmethyl)-p-tolyl-amine
2,4-Benzodioxepin-3-methanamine, 1,5-dihydro-N-(4-methylphenyl)- [ACD/Index Name]
309720-04-5 [RN]
N-(1,5-Dihydro-2,4-benzodioxepin-3-ylmethyl)-4-methylanilin [German] [ACD/IUPAC Name]
N-(1,5-Dihydro-2,4-benzodioxepin-3-ylmethyl)-4-methylaniline [ACD/IUPAC Name]
N-(1,5-Dihydro-2,4-benzodioxépin-3-ylméthyl)-4-méthylaniline [French] [ACD/IUPAC Name]
N-(3,5-DIHYDRO-1H-2,4-BENZODIOXEPIN-3-YLMETHYL)-4-METHYLANILINE
N-[(3,5-dihydro-1H-2,4-benzodioxepin-3-yl)methyl]-4-methylaniline
(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)(4-methylphenyl)amine
(1H,3H,5H-benzo[e]1,3-dioxepan-3-ylmethyl)(4-methylphenyl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2205/0092839 [DBID]
BAS 01217078 [DBID]
MFCD01818406 [DBID]
ZINC00084241 [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: 438.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.5±3.0 kJ/mol
    Flash Point: 179.4±15.4 °C
    Index of Refraction: 1.592
    Molar Refractivity: 80.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 3.82
    ACD/BCF (pH 5.5): 469.39
    ACD/KOC (pH 5.5): 2813.87
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 486.91
    ACD/KOC (pH 7.4): 2918.90
    Polar Surface Area: 30 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 46.3±3.0 dyne/cm
    Molar Volume: 237.3±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-006  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  33.27
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.768E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -8.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2545
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3768  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2627  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1862
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0407
 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):  0.00272 Pa (2.04E-005 mm Hg)
  Log Koa (Koawin est  ): 11.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0011 
       Octanol/air (Koa) model:  0.0785 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0383 
       Mackay model           :  0.0811 
       Octanol/air (Koa) model:  0.863 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.1437 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.440 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0597 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  256.8
      Log Koc:  2.410 

 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 = 1.774 (BCF = 59.37)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.749E+006  hours   (3.229E+005 days)
    Half-Life from Model Lake : 8.454E+007  hours   (3.522E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       0.00097         2.88         1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.449           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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