ChemSpider 2D Image | 2-(3,4-Dimethylphenyl)azepane | C14H21N

2-(3,4-Dimethylphenyl)azepane

  • Molecular FormulaC14H21N
  • Average mass203.323 Da
  • Monoisotopic mass203.167404 Da
  • ChemSpider ID3902583

More details:

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

1H-Azepine, 2-(3,4-dimethylphenyl)hexahydro- [ACD/Index Name]
2-(3,4-Dimethylphenyl)azepan [German] [ACD/IUPAC Name]
2-(3,4-Dimethylphenyl)azepane [ACD/IUPAC Name]
2-(3,4-Diméthylphényl)azépane [French] [ACD/IUPAC Name]
901924-78-5 [RN]
[901924-78-5] [RN]
1H-AZEPINE,HEXAHYDRO-2-(4-METHOXY-3-METHYLPHENYL)-
887361-07-1 [RN]
Uncharged structure must be alone

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

MFCD05190468 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 318.7±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 150.3±17.5 °C
Index of Refraction: 1.512
Molar Refractivity: 65.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.83
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.35
Polar Surface Area: 12 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 217.0±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000226  (Modified Grain method)
    Subcooled liquid VP: 0.000977 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):  73.67
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  173.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.207E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -4.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9139
   Biowin2 (Non-Linear Model)     :   0.9157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6246  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4606  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3370
   Biowin6 (MITI Non-Linear Model):   0.2299
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5834
 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):  0.13 Pa (0.000977 mm Hg)
  Log Koa (Koawin est  ): 8.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E-005 
       Octanol/air (Koa) model:  6.89E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000831 
       Mackay model           :  0.00184 
       Octanol/air (Koa) model:  0.00548 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.6039 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.101 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.742E+004
      Log Koc:  4.241 

 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 = 2.694 (BCF = 494.8)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      374.2  hours   (15.59 days)
    Half-Life from Model Lake :       4201  hours   (175.1 days)

 Removal In Wastewater Treatment:
    Total removal:              51.26  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.72  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0893          2.2          1000       
   Water     15.6            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  9.52            8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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