ChemSpider 2D Image | 2-[3-(Phenylsulfanyl)propyl]-1,2,3,4-tetrahydroisoquinoline | C18H21NS

2-[3-(Phenylsulfanyl)propyl]-1,2,3,4-tetrahydroisoquinoline

  • Molecular FormulaC18H21NS
  • Average mass283.431 Da
  • Monoisotopic mass283.139465 Da
  • ChemSpider ID1423089

More details:

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

2-[3-(Phenylsulfanyl)propyl]-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
2-[3-(Phénylsulfanyl)propyl]-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
2-[3-(Phenylsulfanyl)propyl]-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
Isoquinoline, 1,2,3,4-tetrahydro-2-[3-(phenylthio)propyl]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 427.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 212.2±25.4 °C
Index of Refraction: 1.632
Molar Refractivity: 89.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 4.53
ACD/KOC (pH 5.5): 17.39
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 196.66
ACD/KOC (pH 7.4): 754.68
Polar Surface Area: 29 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 249.8±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.35E-007  (Modified Grain method)
    Subcooled liquid VP: 1.2E-005 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):  15.04
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.99052 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.070E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -6.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5901
   Biowin2 (Non-Linear Model)     :   0.2968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2652  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0872  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0854
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0506
 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):  0.0016 Pa (1.2E-005 mm Hg)
  Log Koa (Koawin est  ): 11.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00187 
       Octanol/air (Koa) model:  0.0558 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0634 
       Mackay model           :  0.13 
       Octanol/air (Koa) model:  0.817 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.0505 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.018 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.336E+005
      Log Koc:  5.523 

 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 = 2.921 (BCF = 833.1)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.39E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.829E+005  hours   (7620 days)
    Half-Life from Model Lake : 1.995E+006  hours   (8.313E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       0.0253          2.04         1000       
   Water     11              900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  12.9            8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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