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Search term: NBRBSCHWUDZMQU (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-(N,N-DIMETHYLAMINOMETHYL)-2,3,7,8-TETRAHYDRO-1H-QUINO(1,8-AB)(1)BENZAZEPINE | C20H24N2

2-(N,N-DIMETHYLAMINOMETHYL)-2,3,7,8-TETRAHYDRO-1H-QUINO(1,8-AB)(1)BENZAZEPINE

  • Molecular FormulaC20H24N2
  • Average mass292.418 Da
  • Monoisotopic mass292.193939 Da
  • ChemSpider ID117261

More details:

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

1H-Quino(1,8-ab)(1)benzazepine-2-methanamine, 2,3,7,8-tetrahydro-N,N-dimethyl-
1H-Quino[1,8-ab][1]benzazepine-2-methanamine, 2,3,7,8-tetrahydro-N,N-dimethyl- [ACD/Index Name]
2-(N,N-DIMETHYLAMINOMETHYL)-2,3,7,8-TETRAHYDRO-1H-QUINO(1,8-AB)(1)BENZAZEPINE
N,N-Dimethyl-1-(2,3,7,8-tetrahydro-1H-chinolino[1,8-ab][1]benzazepin-2-yl)methanamin [German] [ACD/IUPAC Name]
N,N-Diméthyl-1-(2,3,7,8-tétrahydro-1H-quinoléino[1,8-ab][1]benzazépin-2-yl)méthanamine [French] [ACD/IUPAC Name]
N,N-Dimethyl-1-(2,3,7,8-tetrahydro-1H-quinolino[1,8-ab][1]benzazepin-2-yl)methanamine [ACD/IUPAC Name]
1H-Benzo(b)pyrido(3,2,1-jk)(1)benzazepine-2-methanamine, 2,3,7,8-tetrahydro-N,N-dimethyl-, (3R-(3α(2S*,5S*(2R*,6S*),6S*),4aα,12aα))-
78491-00-6 [RN]
N,N-Dtqb

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

Density: 1.1±0.1 g/cm3
Boiling Point: 420.0±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 188.6±16.3 °C
Index of Refraction: 1.640
Molar Refractivity: 92.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 1.49
ACD/KOC (pH 5.5): 6.34
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 16.41
ACD/KOC (pH 7.4): 69.65
Polar Surface Area: 6 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 51.3±5.0 dyne/cm
Molar Volume: 255.7±5.0 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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.78E-007  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  0.2784
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9776 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.91E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.989E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -6.697  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3618
   Biowin2 (Non-Linear Model)     :   0.0207
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8188  (months      )
   Biowin4 (Primary Survey Model) :   2.6442  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3546
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5607
 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):  0.00141 Pa (1.06E-005 mm Hg)
  Log Koa (Koawin est  ): 12.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00212 
       Octanol/air (Koa) model:  0.286 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0712 
       Mackay model           :  0.145 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 296.9542 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.934 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.122E+005
      Log Koc:  5.050 

 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 = 3.435 (BCF = 2724)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.91E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.039E+005  hours   (8496 days)
    Half-Life from Model Lake : 2.225E+006  hours   (9.269E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       0.00823         0.864        1000       
   Water     5.53            1.44e+003    1000       
   Soil      57.8            2.88e+003    1000       
   Sediment  36.7            1.3e+004     0          
     Persistence Time: 3.18e+003 hr

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