ChemSpider 2D Image | 4-(1-Hydroxy-2-{[3-(phenylsulfanyl)propyl]amino}propyl)phenol | C18H23NO2S

4-(1-Hydroxy-2-{[3-(phenylsulfanyl)propyl]amino}propyl)phenol

  • Molecular FormulaC18H23NO2S
  • Average mass317.446 Da
  • Monoisotopic mass317.144958 Da
  • ChemSpider ID168298

More details:

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

4-(1-Hydroxy-2-{[3-(phenylsulfanyl)propyl]amino}propyl)phenol [ACD/IUPAC Name]
4-(1-Hydroxy-2-{[3-(phenylsulfanyl)propyl]amino}propyl)phenol [German] [ACD/IUPAC Name]
4-(1-Hydroxy-2-{[3-(phénylsulfanyl)propyl]amino}propyl)phénol [French] [ACD/IUPAC Name]
Benzenemethanol, 4-hydroxy-α-[1-[[3-(phenylthio)propyl]amino]ethyl]- [ACD/Index Name]
1-(4'-Oxyphenyl)-2-(3'-phenylthiopropylamino)propane-1-ol
34920-64-4 [RN]
57476-29-6 [RN]
6370-25-8 [RN]
Isotiod

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

NSC288403 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 515.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 265.6±28.7 °C
Index of Refraction: 1.625
Molar Refractivity: 93.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.14
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 2.18
ACD/KOC (pH 7.4): 18.97
Polar Surface Area: 78 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 265.8±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.35E-011  (Modified Grain method)
    Subcooled liquid VP: 4.08E-009 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):  1144
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2958.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.414E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -14.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1529
   Biowin2 (Non-Linear Model)     :   0.9688
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7604  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6070  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1886
   Biowin6 (MITI Non-Linear Model):   0.0532
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4518
 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):  5.44E-007 Pa (4.08E-009 mm Hg)
  Log Koa (Koawin est  ): 17.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.51 
       Octanol/air (Koa) model:  1.58E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.7244 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.765 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.36E+004
      Log Koc:  4.526 

 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 = 0.919 (BCF = 8.292)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.086E+013  hours   (1.286E+012 days)
    Half-Life from Model Lake : 3.367E+014  hours   (1.403E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       1.6e-007        1.53         1000       
   Water     17              360          1000       
   Soil      82.8            720          1000       
   Sediment  0.259           3.24e+003    0          
     Persistence Time: 773 hr

Click to predict properties on the Chemicalize site


Advertisement