ChemSpider 2D Image | tipropidil | C20H35NO2S

tipropidil

  • Molecular FormulaC20H35NO2S
  • Average mass353.562 Da
  • Monoisotopic mass353.238861 Da
  • ChemSpider ID65149

More details:

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

1-(4-((1-Methylethyl)thio)phenoxyl)-3-(octylamino)-2-propanol
1-[4-(Isopropylsulfanyl)phenoxy]-3-(octylamino)-2-propanol [ACD/IUPAC Name]
1-[4-(Isopropylsulfanyl)phenoxy]-3-(octylamino)-2-propanol [German] [ACD/IUPAC Name]
1-[4-(Isopropylsulfanyl)phénoxy]-3-(octylamino)-2-propanol [French] [ACD/IUPAC Name]
1-[4-(Isopropylsulfanyl)phenoxy]-3-(octylamino)propan-2-ol
2-Propanol, 1-(4-((1-methylethyl)thio)phenoxy)-3-(octylamino)-
2-Propanol, 1-[4-[(1-methylethyl)thio]phenoxy]-3-(octylamino)- [ACD/Index Name]
70895-45-3 [RN]
tipropidil
1-(OCTYLAMINO)-3-[4-(PROPAN-2-YLSULFANYL)PHENOXY]PROPAN-2-OL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

007QF56M4D [DBID]
4852 [DBID]
UNII:007QF56M4D [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 493.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 252.0±27.3 °C
Index of Refraction: 1.529
Molar Refractivity: 106.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.10
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 19.54
ACD/KOC (pH 5.5): 39.80
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 196.40
ACD/KOC (pH 7.4): 400.04
Polar Surface Area: 67 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 41.7±5.0 dyne/cm
Molar Volume: 345.1±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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-010  (Modified Grain method)
    Subcooled liquid VP: 1.08E-008 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):  1.305
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.586 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.230E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -10.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1321
   Biowin2 (Non-Linear Model)     :   0.9867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8425  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8565  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4274
   Biowin6 (MITI Non-Linear Model):   0.1924
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2882
 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):  1.44E-006 Pa (1.08E-008 mm Hg)
  Log Koa (Koawin est  ): 15.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08 
       Octanol/air (Koa) model:  1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.8432 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.441E+004
      Log Koc:  4.388 

 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 = 1.854 (BCF = 71.47)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.364E+008  hours   (2.652E+007 days)
    Half-Life from Model Lake : 6.942E+009  hours   (2.893E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  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       0.00213         1.85         1000       
   Water     9.66            360          1000       
   Soil      62              720          1000       
   Sediment  28.4            3.24e+003    0          
     Persistence Time: 1.05e+003 hr

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