ChemSpider 2D Image | INO-3178 | C17H19NOS

INO-3178

  • Molecular FormulaC17H19NOS
  • Average mass285.404 Da
  • Monoisotopic mass285.118744 Da
  • ChemSpider ID111186

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

1-(1-Benzothiophen-2-yl)-3-(diallylamino)-1-propanon [German] [ACD/IUPAC Name]
1-(1-Benzothiophen-2-yl)-3-(diallylamino)-1-propanone [ACD/IUPAC Name]
1-(1-Benzothiophén-2-yl)-3-(diallylamino)-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-benzo(b)thien-2-yl-3-(di-2-propenylamino)-
1-Propanone, 1-benzo[b]thien-2-yl-3-(di-2-propen-1-ylamino)- [ACD/Index Name]
2-(3-(Diallylamino)propionyl)benzothiophene
5Y0Q1D3T8B
61508-29-0 [RN]
INO-3178
1-(1-benzothiophen-2-yl)-3-(di(prop-2-enyl)amino)propan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ 3178 [DBID]
AQ-3178 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 421.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 208.6±25.9 °C
Index of Refraction: 1.600
Molar Refractivity: 88.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.99
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 56.75
ACD/KOC (pH 5.5): 249.17
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 1106.72
ACD/KOC (pH 7.4): 4859.03
Polar Surface Area: 49 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 257.5±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-007  (Modified Grain method)
    Subcooled liquid VP: 8.43E-006 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):  51.96
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.233 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.91E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.296E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -7.617  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4132
   Biowin2 (Non-Linear Model)     :   0.0237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2912  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1257  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1718
   Biowin6 (MITI Non-Linear Model):   0.0380
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4450
 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):  0.00112 Pa (8.43E-006 mm Hg)
  Log Koa (Koawin est  ): 11.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00267 
       Octanol/air (Koa) model:  0.117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0879 
       Mackay model           :  0.176 
       Octanol/air (Koa) model:  0.903 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.0579 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.648 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.522E+004
      Log Koc:  4.182 

 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 = 1.585 (BCF = 38.47)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  5.91E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.674E+006  hours   (6.973E+004 days)
    Half-Life from Model Lake : 1.826E+007  hours   (7.608E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.00432         1.16         1000       
   Water     11.4            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  3.09            8.1e+003     0          
     Persistence Time: 1.79e+003 hr




                    

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