ChemSpider 2D Image | 2,3,4,5-tetrahydro-1H-1-benzazepine | C10H13N

2,3,4,5-tetrahydro-1H-1-benzazepine

  • Molecular FormulaC10H13N
  • Average mass147.217 Da
  • Monoisotopic mass147.104797 Da
  • ChemSpider ID501193

More details:

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

1701-57-1 [RN]
1H-1-Benzazepine, 2,3,4,5-tetrahydro- [ACD/Index Name]
2,3,4,5-Tetrahydro-1H-1-benzazepin [German] [ACD/IUPAC Name]
2,3,4,5-tetrahydro-1H-1-benzazepine [ACD/IUPAC Name]
2,3,4,5-Tétrahydro-1H-1-benzazépine [French] [ACD/IUPAC Name]
2,3,4,5-Tetrahydro-1H-benzo[b]azepine
[1701-57-1] [RN]
1H,2H,3H,4H,5H-benzo[f]azaperhydroepine
2,3,4,5-tetrahydro-1h-benzo(b)azepine
2,3,4,5-Tetrahydro-1H-benzo[b]azepin
More...

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

CCRIS 4693 [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: 268.9±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.7±3.0 kJ/mol
Flash Point: 122.7±14.4 °C
Index of Refraction: 1.531
Molar Refractivity: 46.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 46.48
ACD/KOC (pH 5.5): 482.66
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 70.02
ACD/KOC (pH 7.4): 727.13
Polar Surface Area: 12 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 150.0±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0135  (Modified Grain method)
    Subcooled liquid VP: 0.0238 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):  197.6
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  881.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.323E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -3.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4984
   Biowin2 (Non-Linear Model)     :   0.3985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6640  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4584  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1528
   Biowin6 (MITI Non-Linear Model):   0.1318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3053
 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):  3.17 Pa (0.0238 mm Hg)
  Log Koa (Koawin est  ): 6.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E-007 
       Octanol/air (Koa) model:  1.84E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.41E-005 
       Mackay model           :  7.56E-005 
       Octanol/air (Koa) model:  0.000147 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.6298 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.926 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.49E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  425.4
      Log Koc:  2.629 

 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 = 1.641 (BCF = 43.76)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      199.7  hours   (8.32 days)
    Half-Life from Model Lake :       2280  hours   (95 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.91  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.179           3.85         1000       
   Water     19.3            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  0.48            8.1e+003     0          
     Persistence Time: 1.01e+003 hr

Click to predict properties on the Chemicalize site


Advertisement