ChemSpider 2D Image | (2S)-1-(9H-Carbazol-4-yloxy)-3-{[(3E)-4-iodo-2-methyl-3-buten-2-yl]amino}-2-propanol | C20H23IN2O2

(2S)-1-(9H-Carbazol-4-yloxy)-3-{[(3E)-4-iodo-2-methyl-3-buten-2-yl]amino}-2-propanol

  • Molecular FormulaC20H23IN2O2
  • Average mass450.313 Da
  • Monoisotopic mass450.080414 Da
  • ChemSpider ID8179462

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-1-(9H-Carbazol-4-yloxy)-3-{[(3E)-4-iod-2-methyl-3-buten-2-yl]amino}-2-propanol [German] [ACD/IUPAC Name]
(2S)-1-(9H-Carbazol-4-yloxy)-3-{[(3E)-4-iodo-2-methyl-3-buten-2-yl]amino}-2-propanol [ACD/IUPAC Name]
(2S)-1-(9H-Carbazol-4-yloxy)-3-{[(3E)-4-iodo-2-méthyl-3-butén-2-yl]amino}-2-propanol [French] [ACD/IUPAC Name]
(2S)-1-(9H-carbazol-4-yloxy)-3-{[(3E)-4-iodo-2-methylbut-3-en-2-yl]amino}propan-2-ol
2-Propanol, 1-(9H-carbazol-4-yloxy)-3-[[(2E)-3-iodo-1,1-dimethyl-2-propen-1-yl]amino]-, (2S)- [ACD/Index Name]
(S)-(-)-4-(3-((1,1-DIMETHYL-3-IODO-(2E)-PROPENYL)AMINO)-2-HYDROXYPROPOXY)CARBAZOLE
(S)-1-(9H-Carbazol-4-yloxy)-3-((E)-3-iodo-1,1-dimethyl-allylamino)-propan-2-ol
180252-43-1 [RN]
CYBL 8E

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

Density: 1.5±0.1 g/cm3
Boiling Point: 603.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.4±3.0 kJ/mol
Flash Point: 318.8±31.5 °C
Index of Refraction: 1.697
Molar Refractivity: 113.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 25.34
ACD/KOC (pH 5.5): 88.99
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1163.50
ACD/KOC (pH 7.4): 4086.40
Polar Surface Area: 57 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 294.7±3.0 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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-014  (Modified Grain method)
    Subcooled liquid VP: 7.16E-012 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):  0.3369
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.633 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.035E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -15.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7937
   Biowin2 (Non-Linear Model)     :   0.3468
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1182  (months      )
   Biowin4 (Primary Survey Model) :   3.2944  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0514
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0981
 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):  9.55E-010 Pa (7.16E-012 mm Hg)
  Log Koa (Koawin est  ): 19.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.14E+003 
       Octanol/air (Koa) model:  3.91E+006 
   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 = 306.1030 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 308.0790 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   25.159 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   24.997 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.012250 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.024500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    93.551 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    46.775 Days (at 7E11 mol/cm3) [Trans-isomer]
   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    :  3.915E+004
      Log Koc:  4.593 

 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 = 1.843 (BCF = 69.72)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.726E+013  hours   (2.386E+012 days)
    Half-Life from Model Lake : 6.246E+014  hours   (2.603E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       1.92e-005       0.838        1000       
   Water     8.29            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.58            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

Click to predict properties on the Chemicalize site


Advertisement