ChemSpider 2D Image | Norcyclobenzaprine | C19H19N

Norcyclobenzaprine

  • Molecular FormulaC19H19N
  • Average mass261.361 Da
  • Monoisotopic mass261.151764 Da
  • ChemSpider ID9531

More details:

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

1-Propanamine, 3-(5H-dibenzo(a,d)cyclohepten-5-ylidene)-N-methyl-
1-Propanamine, 3-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-N-methyl- [ACD/Index Name]
3-(5h-dibenzo(a,d)cyclohepten-5-ylidene)-n-methyl-1-propanamine
3-(5H-Dibenzo[a,d][7]annulen-5-yliden)-N-methyl-1-propanamin [German] [ACD/IUPAC Name]
3-(5H-Dibenzo[a,d][7]annulen-5-ylidene)-N-methyl-1-propanamine [ACD/IUPAC Name]
3-(5H-Dibenzo[a,d][7]annulén-5-ylidène)-N-méthyl-1-propanamine [French] [ACD/IUPAC Name]
303-50-4 [RN]
Norcyclobenzaprine
10,11-Dehydronortriptyline
3-(11-dibenzo[1,2-a:1',2'-e][7]annulenylidene)-N-methyl-1-propanamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

T6X8KQ83F4 [DBID]
G 38188 [DBID]
NCGC00016424-01 [DBID]
Prestwick_807 [DBID]
Prestwick0_000513 [DBID]
Prestwick1_000513 [DBID]
SPBio_002386 [DBID]
UNII:T6X8KQ83F4 [DBID]
UNII-T6X8KQ83F4 [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: 412.3±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 204.4±17.8 °C
Index of Refraction: 1.652
Molar Refractivity: 86.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.73
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 1.75
ACD/KOC (pH 5.5): 6.91
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 7.34
ACD/KOC (pH 7.4): 28.99
Polar Surface Area: 12 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 236.1±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-006  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  2.22
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7538 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.083E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -6.606  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7769
   Biowin2 (Non-Linear Model)     :   0.6004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6460  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5139  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1514
   Biowin6 (MITI Non-Linear Model):   0.0330
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0018
 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):  0.00303 Pa (2.27E-005 mm Hg)
  Log Koa (Koawin est  ): 11.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000991 
       Octanol/air (Koa) model:  0.0328 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0346 
       Mackay model           :  0.0735 
       Octanol/air (Koa) model:  0.724 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.8446 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   188.999985 E-17 cm3/molecule-sec
      Half-Life =     0.006 Days (at 7E11 mol/cm3)
      Half-Life =      8.731 Min
   Fraction sorbed to airborne particulates (phi): 0.054 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.346E+005
      Log Koc:  5.638 

 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 = 2.782 (BCF = 605.8)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  6.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.562E+005  hours   (6508 days)
    Half-Life from Model Lake : 1.704E+006  hours   (7.1E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.00466         0.129        1000       
   Water     14.6            900          1000       
   Soil      73.9            1.8e+003     1000       
   Sediment  11.5            8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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