ChemSpider 2D Image | Ici-170809 Free Base | C21H24N2S

Ici-170809 Free Base

  • Molecular FormulaC21H24N2S
  • Average mass336.494 Da
  • Monoisotopic mass336.166016 Da
  • ChemSpider ID118918

More details:

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

2-Propanamine, N,N,2-trimethyl-1-((3-phenyl-2-quinolinyl)thio)-
2-Propanamine, N,N,2-trimethyl-1-[(3-phenyl-2-quinolinyl)thio]- [ACD/Index Name]
85275-48-5 [RN]
Ici-170809 Free Base
N,N,2-Trimethyl-1-[(3-phenyl-2-chinolinyl)sulfanyl]-2-propanamin [German] [ACD/IUPAC Name]
N,N,2-Triméthyl-1-[(3-phényl-2-quinoléinyl)sulfanyl]-2-propanamine [French] [ACD/IUPAC Name]
N,N,2-Trimethyl-1-[(3-phenyl-2-quinolinyl)sulfanyl]-2-propanamine [ACD/IUPAC Name]
N,N,2-Trimethyl-1-[(3-phenyl-2-quinolinyl)thio]-2-propanamine
Ici-170,809

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

942AS5KEH1 [DBID]
Ici 170809 [DBID]
ZM 170809 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 465.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 235.5±28.7 °C
Index of Refraction: 1.641
Molar Refractivity: 106.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 12.99
ACD/KOC (pH 5.5): 33.76
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 437.03
ACD/KOC (pH 7.4): 1135.99
Polar Surface Area: 41 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 295.1±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-009  (Modified Grain method)
    Subcooled liquid VP: 2.25E-007 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):  1.439
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0851 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.95E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.415E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -8.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3262
   Biowin2 (Non-Linear Model)     :   0.0195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0106  (months      )
   Biowin4 (Primary Survey Model) :   2.9257  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1729
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6014
 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):  3E-005 Pa (2.25E-007 mm Hg)
  Log Koa (Koawin est  ): 14.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.1 
       Octanol/air (Koa) model:  29.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.783 
       Mackay model           :  0.889 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.9268 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.200 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.836 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.24E+006
      Log Koc:  6.350 

 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 = 3.559 (BCF = 3619)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  6.95E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.545E+007  hours   (6.439E+005 days)
    Half-Life from Model Lake : 1.686E+008  hours   (7.024E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.00125         2.4          1000       
   Water     3.97            1.44e+003    1000       
   Soil      60              2.88e+003    1000       
   Sediment  36              1.3e+004     0          
     Persistence Time: 4.28e+003 hr

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