ChemSpider 2D Image | 1-{[2-(4-Azidophenyl)-2-propanyl]amino}-3-(9H-carbazol-4-yloxy)-2-propanol | C24H25N5O2

1-{[2-(4-Azidophenyl)-2-propanyl]amino}-3-(9H-carbazol-4-yloxy)-2-propanol

  • Molecular FormulaC24H25N5O2
  • Average mass415.488 Da
  • Monoisotopic mass415.200836 Da
  • ChemSpider ID117574

More details:

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

1-{[2-(4-Azidophenyl)-2-propanyl]amino}-3-(9H-carbazol-4-yloxy)-2-propanol [ACD/IUPAC Name]
1-{[2-(4-Azidophenyl)-2-propanyl]amino}-3-(9H-carbazol-4-yloxy)-2-propanol [German] [ACD/IUPAC Name]
1-{[2-(4-Azidophényl)-2-propanyl]amino}-3-(9H-carbazol-4-yloxy)-2-propanol [French] [ACD/IUPAC Name]
2-propanol, 1-((1-(4-azidophenyl)-1-methylethyl)amino)-3-(9h-carbazol-4-yloxy)-
2-Propanol, 1-[[1-(4-azidophenyl)-1-methylethyl]amino]-3-(9H-carbazol-4-yloxy)- [ACD/Index Name]
1-[2-(4-azidophenyl)propan-2-ylamino]-3-(9H-carbazol-4-yloxy)propan-2-ol
1-{[2-(4-AZIDOPHENYL)PROPAN-2-YL]AMINO}-3-(9H-CARBAZOL-4-YLOXY)PROPAN-2-OL
4-Azidobenzylcarazolol
79697-89-5 [RN]
pABC
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.56
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 8.13
ACD/KOC (pH 5.5): 26.59
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 357.06
ACD/KOC (pH 7.4): 1167.67
Polar Surface Area: 70 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  762.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  335.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-022  (Modified Grain method)
    Subcooled liquid VP: 8.36E-019 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):  3.729e+004
       log Kow used: -2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4121 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.689E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.02  (KowWin est)
  Log Kaw used:  -23.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8098
   Biowin2 (Non-Linear Model)     :   0.4619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1929  (months      )
   Biowin4 (Primary Survey Model) :   3.3432  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0604
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7705
 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):  1.11E-016 Pa (8.36E-019 mm Hg)
  Log Koa (Koawin est  ): 21.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69E+010 
       Octanol/air (Koa) model:  1.5E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 293.1413 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.271 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.318E+004
      Log Koc:  4.120 

 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: -2.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.128E+022  hours   (1.303E+021 days)
    Half-Life from Model Lake : 3.412E+023  hours   (1.422E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.36e-006       0.876        1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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