ChemSpider 2D Image | esproquine | C14H21NOS

esproquine

  • Molecular FormulaC14H21NOS
  • Average mass251.388 Da
  • Monoisotopic mass251.134384 Da
  • ChemSpider ID29630

More details:

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

2-(3-(Ethylsulfinyl)propyl)-1,2,3,4-tetrahydroisoquinoline
2-(3-Ethylsulfinylpropyl)-1,2,3,4-tetrahydroisoquinoline
2-[3-(Ethylsulfinyl)propyl]-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
2-[3-(Éthylsulfinyl)propyl]-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
2-[3-(Ethylsulfinyl)propyl]-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
37517-33-2 [RN]
3JYK9XFM9K
esproquin
esproquina [Spanish] [INN]
esproquine [French] [INN]
More...

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

3517 [DBID]
NC-7197 [DBID]
NSC84974 [DBID]
SQ3W11R1HS [DBID]
T3R460S762 [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: 439.6±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 219.7±25.4 °C
Index of Refraction: 1.576
Molar Refractivity: 74.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): -0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 3.44
ACD/KOC (pH 7.4): 45.89
Polar Surface Area: 40 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 223.9±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-006  (Modified Grain method)
    Subcooled liquid VP: 3.67E-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):  1.578e+004
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6241.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.959E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -10.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4773
   Biowin2 (Non-Linear Model)     :   0.0991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3140  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1285  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0187
   Biowin6 (MITI Non-Linear Model):   0.0334
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8452
 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):  0.00489 Pa (3.67E-005 mm Hg)
  Log Koa (Koawin est  ): 11.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000613 
       Octanol/air (Koa) model:  0.0637 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0217 
       Mackay model           :  0.0468 
       Octanol/air (Koa) model:  0.836 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.9322 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.709 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0342 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5753
      Log Koc:  3.760 

 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 = 0.360 (BCF = 2.293)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.108E+008  hours   (1.711E+007 days)
    Half-Life from Model Lake : 4.481E+009  hours   (1.867E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       2.75e-005       1.42         1000       
   Water     35.1            900          1000       
   Soil      64.8            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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