ChemSpider 2D Image | (3R)-N-(4-Chlorophenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydro-7-isoquinolinesulfonamide | C16H17ClN2O3S

(3R)-N-(4-Chlorophenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydro-7-isoquinolinesulfonamide

  • Molecular FormulaC16H17ClN2O3S
  • Average mass352.836 Da
  • Monoisotopic mass352.064850 Da
  • ChemSpider ID7828137

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-N-(4-Chlorophényl)-3-(hydroxyméthyl)-1,2,3,4-tétrahydro-7-isoquinoléinesulfonamide [French] [ACD/IUPAC Name]
(3R)-N-(4-Chlorophenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydro-7-isoquinolinesulfonamide [ACD/IUPAC Name]
(3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE
(3R)-N-(4-Chlorphenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydro-7-isochinolinsulfonamid [German] [ACD/IUPAC Name]
7-Isoquinolinesulfonamide, N-(4-chlorophenyl)-1,2,3,4-tetrahydro-3-(hydroxymethyl)-, (3R)- [ACD/Index Name]
F83

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

Density: 1.4±0.1 g/cm3
Boiling Point: 550.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 286.7±32.9 °C
Index of Refraction: 1.637
Molar Refractivity: 90.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.98
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 13.83
ACD/KOC (pH 7.4): 144.67
Polar Surface Area: 87 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 251.9±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-013  (Modified Grain method)
    Subcooled liquid VP: 5.85E-011 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):  1226
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  529.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.814E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -13.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7644
   Biowin2 (Non-Linear Model)     :   0.2293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3224  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2775  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1290
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0122
 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):  7.8E-009 Pa (5.85E-011 mm Hg)
  Log Koa (Koawin est  ): 15.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  385 
       Octanol/air (Koa) model:  562 
   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 = 118.0085 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.088 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    :  1034
      Log Koc:  3.015 

 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 = 0.178 (BCF = 1.505)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.078E+012  hours   (4.493E+010 days)
    Half-Life from Model Lake : 1.176E+013  hours   (4.901E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       0.000217        2.18         1000       
   Water     23.4            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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