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Search term: SONAJUSNYFELMA-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 1-(3,6-Dichloro-carbazol-9-yl)-3-dicyclohexylamino-propan-2-ol | C27H34Cl2N2O

1-(3,6-Dichloro-carbazol-9-yl)-3-dicyclohexylamino-propan-2-ol

  • Molecular FormulaC27H34Cl2N2O
  • Average mass473.478 Da
  • Monoisotopic mass472.204834 Da
  • ChemSpider ID2113526

More details:






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

1-(3,6-Dichlor-9H-carbazol-9-yl)-3-(dicyclohexylamino)-2-propanol [German] [ACD/IUPAC Name]
1-(3,6-Dichloro-9H-carbazol-9-yl)-3-(dicyclohexylamino)-2-propanol [ACD/IUPAC Name]
1-(3,6-Dichloro-9H-carbazol-9-yl)-3-(dicyclohexylamino)-2-propanol [French] [ACD/IUPAC Name]
1-(3,6-dichloro-9H-carbazol-9-yl)-3-(dicyclohexylamino)propan-2-ol
1-(3,6-Dichloro-carbazol-9-yl)-3-dicyclohexylamino-propan-2-ol
9H-Carbazole-9-ethanol, 3,6-dichloro-α-[(dicyclohexylamino)methyl]- [ACD/Index Name]
1-(3,6-dichlorocarbazol-9-yl)-3-(dicyclohexylamino)propan-2-ol

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

BAS 00340756 [DBID]
ChemDiv1_019417 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 453.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 228.1±23.2 °C
Index of Refraction: 1.652
Molar Refractivity: 132.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 9.49
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 242.92
ACD/KOC (pH 5.5): 236.04
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 984.80
ACD/KOC (pH 7.4): 956.91
Polar Surface Area: 28 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 48.4±7.0 dyne/cm
Molar Volume: 361.8±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) =  8.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-015  (Modified Grain method)
    Subcooled liquid VP: 4.43E-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):  7.437e-005
       log Kow used: 8.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015829 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.248E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.26  (KowWin est)
  Log Kaw used:  -11.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1108
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6448  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6754  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2882
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7182
 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):  5.91E-011 Pa (4.43E-013 mm Hg)
  Log Koa (Koawin est  ): 19.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.08E+004 
       Octanol/air (Koa) model:  1.02E+007 
   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 = 165.1830 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.777 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    :  4.258E+005
      Log Koc:  5.629 

 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 = 2.439 (BCF = 274.7)
       log Kow used: 8.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.191E+010  hours   (4.961E+008 days)
    Half-Life from Model Lake : 1.299E+011  hours   (5.412E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0062          1.55         1000       
   Water     0.74            4.32e+003    1000       
   Soil      40.6            8.64e+003    1000       
   Sediment  58.7            3.89e+004    0          
     Persistence Time: 1.09e+004 hr




                    

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