ChemSpider 2D Image | Iodocyanopindolol | C16H20IN3O2

Iodocyanopindolol

  • Molecular FormulaC16H20IN3O2
  • Average mass413.253 Da
  • Monoisotopic mass413.059998 Da
  • ChemSpider ID162764

More details:






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

1H-Indole-2-carbonitrile, 4-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-3-iodo- [ACD/Index Name]
4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-iodo-1H-indole-2-carbonitrile
4-[3-[(1,1-Dimethylethyl)amino]-2-hydroxypropoxy]-3-iodo-1H-indole-2-carbonitrile
4-{2-Hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}-3-iod-1H-indol-2-carbonitril [German] [ACD/IUPAC Name]
4-{2-Hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}-3-iodo-1H-indole-2-carbonitrile [ACD/IUPAC Name]
4-{2-Hydroxy-3-[(2-méthyl-2-propanyl)amino]propoxy}-3-iodo-1H-indole-2-carbonitrile [French] [ACD/IUPAC Name]
85124-14-7 [RN]
Iodocyanopindolol [INN] [Wiki]
125I-CYP
4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 580.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 304.9±30.1 °C
Index of Refraction: 1.653
Molar Refractivity: 95.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): -0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.30
Polar Surface Area: 81 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 63.0±5.0 dyne/cm
Molar Volume: 259.7±5.0 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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-012  (Modified Grain method)
    Subcooled liquid VP: 1.73E-010 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):  76.35
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  133.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.225E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -15.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3597
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0728  (months      )
   Biowin4 (Primary Survey Model) :   3.1556  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2984
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3510
 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):  2.31E-008 Pa (1.73E-010 mm Hg)
  Log Koa (Koawin est  ): 18.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  130 
       Octanol/air (Koa) model:  6.7E+005 
   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 = 125.3537 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.024 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    :  943.7
      Log Koc:  2.975 

 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 = 0.691 (BCF = 4.911)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  4E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.976E+014  hours   (1.24E+013 days)
    Half-Life from Model Lake : 3.246E+015  hours   (1.353E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       1.59e-007       2.05         1000       
   Water     13.1            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.151           1.3e+004     0          
     Persistence Time: 2.48e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement