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ChemSpider 2D Image | 1-[Bis(2-hydroxyethyl)amino]-3-(3,6-dichloro-9H-carbazol-9-yl)-2-propanol | C19H22Cl2N2O3

1-[Bis(2-hydroxyethyl)amino]-3-(3,6-dichloro-9H-carbazol-9-yl)-2-propanol

  • Molecular FormulaC19H22Cl2N2O3
  • Average mass397.296 Da
  • Monoisotopic mass396.100739 Da
  • ChemSpider ID2355966

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

1-[Bis(2-hydroxyethyl)amino]-3-(3,6-dichlor-9H-carbazol-9-yl)-2-propanol [German] [ACD/IUPAC Name]
1-[Bis(2-hydroxyethyl)amino]-3-(3,6-dichloro-9H-carbazol-9-yl)-2-propanol [ACD/IUPAC Name]
1-[Bis(2-hydroxyéthyl)amino]-3-(3,6-dichloro-9H-carbazol-9-yl)-2-propanol [French] [ACD/IUPAC Name]
1-[bis(2-hydroxyethyl)amino]-3-(3,6-dichloro-9H-carbazol-9-yl)propan-2-ol
1-[Bis-(2-hydroxy-ethyl)-amino]-3-(3,6-dichloro-carbazol-9-yl)-propan-2-ol
9H-Carbazole-9-ethanol, α-[[bis(2-hydroxyethyl)amino]methyl]-3,6-dichloro- [ACD/Index Name]
1-(3,6-dichlorocarbazol-9-yl)-3-[bis(2-hydroxyethyl)amino]propan-2-ol
1-[bis(2-hydroxyethyl)amino]-3-(3,6-dichlorocarbazol-9-yl)propan-2-ol
2,2'-((3-(3,6-dichloro-9H-carbazol-9-yl)-2-hydroxypropyl)azanediyl)diethanol
300816-43-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00340851 [DBID]
CBDivE_008654 [DBID]
ChemDiv1_019130 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 407.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.5±3.0 kJ/mol
    Flash Point: 200.2±28.7 °C
    Index of Refraction: 1.636
    Molar Refractivity: 102.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 1.51
    ACD/BCF (pH 5.5): 2.60
    ACD/KOC (pH 5.5): 17.53
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 118.72
    ACD/KOC (pH 7.4): 800.63
    Polar Surface Area: 69 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 52.4±7.0 dyne/cm
    Molar Volume: 284.9±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-016  (Modified Grain method)
    Subcooled liquid VP: 1.01E-013 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):  34.86
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1451.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.63E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.313E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -14.506  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4645
   Biowin2 (Non-Linear Model)     :   0.0039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1331  (months      )
   Biowin4 (Primary Survey Model) :   3.0442  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2362
   Biowin6 (MITI Non-Linear Model):   0.0178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2275
 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):  1.35E-011 Pa (1.01E-013 mm Hg)
  Log Koa (Koawin est  ): 16.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E+005 
       Octanol/air (Koa) model:  1.19E+004 
   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 = 126.1508 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.017 Hrs
   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    :  7477
      Log Koc:  3.874 

 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 = 0.326 (BCF = 2.116)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  7.63E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.529E+013  hours   (6.373E+011 days)
    Half-Life from Model Lake : 1.669E+014  hours   (6.952E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       0.00655         2.03         1000       
   Water     20.1            1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 1.95e+003 hr

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