ChemSpider 2D Image | CARBAZOLE BUTANOIC ACID | C16H15NO2

CARBAZOLE BUTANOIC ACID

  • Molecular FormulaC16H15NO2
  • Average mass253.296 Da
  • Monoisotopic mass253.110275 Da
  • ChemSpider ID395467

More details:

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

4-(9H-Carbazol-9-yl)butanoic acid [ACD/IUPAC Name]
4-(9H-Carbazol-9-yl)butansäure [German] [ACD/IUPAC Name]
9H-Carbazole-9-butanoic acid [ACD/Index Name]
Acide 4-(9H-carbazol-9-yl)butanoïque [French] [ACD/IUPAC Name]
CARBAZOLE BUTANOIC ACID
4-(9H-9-carbazolyl)butanoic acid
4-Carbazol-9-yl-butyric acid
90053-09-1 [RN]
CHEMBL185595
CRZ
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 424.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 210.8±26.5 °C
Index of Refraction: 1.626
Molar Refractivity: 74.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 56.26
ACD/KOC (pH 5.5): 325.79
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.12
Polar Surface Area: 42 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 48.1±7.0 dyne/cm
Molar Volume: 210.0±7.0 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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.73E-008  (Modified Grain method)
    Subcooled liquid VP: 2.9E-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):  1.447
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.876 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 :   9.84E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.011E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -8.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4944
   Biowin2 (Non-Linear Model)     :   0.1027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7492  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5799  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2689
   Biowin6 (MITI Non-Linear Model):   0.0960
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7375
 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):  0.000387 Pa (2.9E-006 mm Hg)
  Log Koa (Koawin est  ): 12.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00776 
       Octanol/air (Koa) model:  0.733 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.219 
       Mackay model           :  0.383 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.4787 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.301 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  795.3
      Log Koc:  2.901 

 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: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  9.84E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.47E+006  hours   (3.946E+005 days)
    Half-Life from Model Lake : 1.033E+008  hours   (4.304E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.000944        1.2          1000       
   Water     10.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  3.11            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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