ChemSpider 2D Image | N,N-Dimethyl-5H-dibenzo[a,d]cycloheptene-5-propanamine | C20H23N

N,N-Dimethyl-5H-dibenzo[a,d]cycloheptene-5-propanamine

  • Molecular FormulaC20H23N
  • Average mass277.403 Da
  • Monoisotopic mass277.183044 Da
  • ChemSpider ID10195

More details:

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

3-(5H-Dibenzo[a,d][7]annulen-5-yl)-N,N-dimethyl-1-propanamin [German] [ACD/IUPAC Name]
3-(5H-Dibenzo[a,d][7]annulen-5-yl)-N,N-dimethyl-1-propanamine [ACD/IUPAC Name]
3-(5H-Dibenzo[a,d][7]annulén-5-yl)-N,N-diméthyl-1-propanamine [French] [ACD/IUPAC Name]
521-80-2 [RN]
5H-Dibenzo[a,d]cycloheptene-5-propanamine, N,N-dimethyl- [ACD/Index Name]
N,N-Dimethyl-5H-dibenzo[a,d]cycloheptene-5-propanamine
3-(5H-Dibenzo[a,d][7]annulen-5-yl)-N,N-dimethylpropan-1-amine
5-(3-Dimethylaminopropyl)-5H-dibenzo(a,d)cycloheptene
5-(3'-N,N-Dimethylaminopropyl)-5H-dibenzo(a,d)cycloheptene
5H-Dibenzo(a,d)cycloheptene, 5-(3-dimethylaminopropyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2218577 [DBID]
EX 4442 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 406.8±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 178.2±17.0 °C
Index of Refraction: 1.574
Molar Refractivity: 89.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 1.66
ACD/KOC (pH 5.5): 6.74
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 12.23
ACD/KOC (pH 7.4): 49.65
Polar Surface Area: 3 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 271.4±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-006  (Modified Grain method)
    Subcooled liquid VP: 2.79E-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):  0.5722
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19889 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.646E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -5.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4649
   Biowin2 (Non-Linear Model)     :   0.0707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2565  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0910  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0194
   Biowin6 (MITI Non-Linear Model):   0.0238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3118
 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):  0.00372 Pa (2.79E-005 mm Hg)
  Log Koa (Koawin est  ): 10.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000806 
       Octanol/air (Koa) model:  0.0133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0283 
       Mackay model           :  0.0606 
       Octanol/air (Koa) model:  0.516 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.5241 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.858 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0445 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.047E+005
      Log Koc:  5.703 

 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 = 3.231 (BCF = 1703)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.679E+004  hours   (699.4 days)
    Half-Life from Model Lake : 1.833E+005  hours   (7636 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       0.02            0.667        1000       
   Water     10.6            900          1000       
   Soil      58.8            1.8e+003     1000       
   Sediment  30.6            8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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