ChemSpider 2D Image | 1,2,3,5-Tetrahydrospiro[benzo[b]azepine-4,1-cyclopent[2]ene]-3'-carboxylic acid | C15H17NO2

1,2,3,5-Tetrahydrospiro[benzo[b]azepine-4,1-cyclopent[2]ene]-3'-carboxylic acid

  • Molecular FormulaC15H17NO2
  • Average mass243.301 Da
  • Monoisotopic mass243.125931 Da
  • ChemSpider ID9486056

More details:

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

1,2,3,5-Tetrahydrospiro[benzo[b]azepine-4,1-cyclopent[2]ene]-3'-carboxylic acid
813426-13-0 [RN]
1,2,3,5-Tetrahydrospiro[1-benzazepine-4,1'-cyclopent[2]ene]-3'-carboxylic acid [ACD/IUPAC Name]
1,2,3,5-TETRAHYDROSPIRO[1-BENZAZEPINE-4,1'-CYCLOPENTAN]-2'-ENE-3'-CARBOXYLIC ACID
1,2,3,5-tetrahydro-Spiro[4H-1-benzazepine-4,1-[2]cyclopentene]-3-carboxylic acid
1,2,3,5-TETRAHYDROSPIRO[4H-1-BENZAZEPINE-4,1''-[2]CYCLOPENTENE]-3''-CARBOXYLIC ACID
1,2,3,5-Tetrahydrospiro[benzo[b]azepine-4,1'-[2]cyclopentene]-3'-carboxylic acid
1,2,3,5-tetrahydrospiro[benzo[b]azepine-4,1'-cyclopentan]-2'-ene-3'-carboxylic acid
1'-spiro[1,2,3,5-tetrahydro-1-benzazepine-4,3'-cyclopentene]carboxylic acid
MFCD09757448 [MDL number]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 451.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 227.0±28.7 °C
Index of Refraction: 1.627
Molar Refractivity: 69.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 14.32
ACD/KOC (pH 5.5): 132.42
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.04
Polar Surface Area: 49 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 195.6±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-007  (Modified Grain method)
    Subcooled liquid VP: 9.84E-006 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):  31.27
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.905 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.696E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -9.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3414
   Biowin2 (Non-Linear Model)     :   0.0544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6042  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5519  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1417
   Biowin6 (MITI Non-Linear Model):   0.0541
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6463
 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):  0.00131 Pa (9.84E-006 mm Hg)
  Log Koa (Koawin est  ): 12.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00229 
       Octanol/air (Koa) model:  2.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0763 
       Mackay model           :  0.155 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.7914 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.313 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  388.2
      Log Koc:  2.589 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.521E+007  hours   (1.884E+006 days)
    Half-Life from Model Lake : 4.932E+008  hours   (2.055E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.000162        2.37         1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.98            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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