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ChemSpider 2D Image | 2,3,4,5-Tetrahydro-1H-3-benzazepine-7,8-diol | C10H13NO2

2,3,4,5-Tetrahydro-1H-3-benzazepine-7,8-diol

  • Molecular FormulaC10H13NO2
  • Average mass179.216 Da
  • Monoisotopic mass179.094635 Da
  • ChemSpider ID8233652

More details:

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

1H-3-Benzazepine-7,8-diol, 2,3,4,5-tetrahydro- [ACD/Index Name]
2,3,4,5-Tetrahydro-1H-3-benzazepin-7,8-diol [German] [ACD/IUPAC Name]
2,3,4,5-Tetrahydro-1H-3-benzazepine-7,8-diol [ACD/IUPAC Name]
2,3,4,5-Tétrahydro-1H-3-benzazépine-7,8-diol [French] [ACD/IUPAC Name]
138355-28-9 [RN]
2,3,4,5-Tetrahydro-1H-benzo[d]azepine-7,8-diol
MFCD20663371
SK&F-39315A
SK-39315A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 395.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 198.5±18.5 °C
Index of Refraction: 1.598
Molar Refractivity: 50.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.47
ACD/LogD (pH 5.5): -2.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 52 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 146.9±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-006  (Modified Grain method)
    Subcooled liquid VP: 2.02E-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):  2.699e+005
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.39E-015  atm-m3/mole
   Group Method:   7.92E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.555E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -12.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1570
   Biowin2 (Non-Linear Model)     :   0.9895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7906  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5748  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2852
   Biowin6 (MITI Non-Linear Model):   0.1837
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5004
 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):  0.00269 Pa (2.02E-005 mm Hg)
  Log Koa (Koawin est  ): 13.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00111 
       Octanol/air (Koa) model:  7.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0387 
       Mackay model           :  0.0818 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.4033 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.821 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0602 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5122
      Log Koc:  3.709 

 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 = 0.113 (BCF = 1.297)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.897E+011  hours   (4.124E+010 days)
    Half-Life from Model Lake :  1.08E+013  hours   (4.498E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.84e-008       1.64         1000       
   Water     34.1            360          1000       
   Soil      65.9            720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 613 hr

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