ChemSpider 2D Image | N,N,3-Triethyl-5-phenyl-3H-azepin-2-amine | C18H24N2

N,N,3-Triethyl-5-phenyl-3H-azepin-2-amine

  • Molecular FormulaC18H24N2
  • Average mass268.397 Da
  • Monoisotopic mass268.193939 Da
  • ChemSpider ID3549450

More details:






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

3H-Azepin-2-amine, N,N,3-triethyl-5-phenyl- [ACD/Index Name]
N,N,3-Triethyl-5-phenyl-3H-azepin-2-amin [German] [ACD/IUPAC Name]
N,N,3-Triethyl-5-phenyl-3H-azepin-2-amine [ACD/IUPAC Name]
N,N,3-Triéthyl-5-phényl-3H-azépin-2-amine [French] [ACD/IUPAC Name]
93102-63-7 [RN]
N,N-diethyl-N-(3-ethyl-5-phenyl-3H-azepin-2-yl)amine

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

AC-907/15498205 [DBID]
MLS000702507 [DBID]
SMR000224597 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 386.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 187.8±30.7 °C
Index of Refraction: 1.537
Molar Refractivity: 86.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 1.88
ACD/KOC (pH 5.5): 14.81
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 2.46
ACD/KOC (pH 7.4): 19.36
Polar Surface Area: 16 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 33.8±7.0 dyne/cm
Molar Volume: 278.2±7.0 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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.71E-006  (Modified Grain method)
    Subcooled liquid VP: 5.84E-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):  0.1058
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.64509 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.240E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -4.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7479
   Biowin2 (Non-Linear Model)     :   0.7304
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6280  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4654  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1352
   Biowin6 (MITI Non-Linear Model):   0.0349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2352
 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):  0.00779 Pa (5.84E-005 mm Hg)
  Log Koa (Koawin est  ): 10.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000385 
       Octanol/air (Koa) model:  0.0162 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0137 
       Mackay model           :  0.0299 
       Octanol/air (Koa) model:  0.565 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.7912 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.180000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.120 Min
   Fraction sorbed to airborne particulates (phi): 0.0218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.879E+005
      Log Koc:  5.459 

 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 = 4.030 (BCF = 1.072e+004)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1879  hours   (78.28 days)
    Half-Life from Model Lake : 2.063E+004  hours   (859.7 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.90  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       0.006           0.324        1000       
   Water     3.56            900          1000       
   Soil      33.7            1.8e+003     1000       
   Sediment  62.8            8.1e+003     0          
     Persistence Time: 2.58e+003 hr




                    

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