ChemSpider 2D Image | Zinterol | C19H26N2O4S

Zinterol

  • Molecular FormulaC19H26N2O4S
  • Average mass378.486 Da
  • Monoisotopic mass378.161316 Da
  • ChemSpider ID34825

More details:






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

37000-20-7 [RN]
4301
7167N7AJJR
Methanesulfonamide, N-[5-[2-[(1,1-dimethyl-2-phenylethyl)amino]-1-hydroxyethyl]-2-hydroxyphenyl]- [ACD/Index Name]
N-(2-Hydroxy-5-{1-hydroxy-2-[(2-methyl-1-phenyl-2-propanyl)amino]ethyl}phenyl)methanesulfonamide [ACD/IUPAC Name]
N-(2-Hydroxy-5-{1-hydroxy-2-[(2-méthyl-1-phényl-2-propanyl)amino]éthyl}phényl)méthanesulfonamide [French] [ACD/IUPAC Name]
N-(2-Hydroxy-5-{1-hydroxy-2-[(2-methyl-1-phenyl-2-propanyl)amino]ethyl}phenyl)methansulfonamid [German] [ACD/IUPAC Name]
N-(2-Hydroxy-5-{1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl}phenyl)methanesulfonamide
N-(5-(2-((1,1-Dimethyl-2-phenylethyl)amino)-1-hydroxyethyl)-2-hydroxyphenyl)methanesulfonamide
UNII:7167N7AJJR
More...

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

MJ-9184 [DBID]
NSC284704 [DBID]
NSC-284704 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 574.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 301.1±32.9 °C
Index of Refraction: 1.616
Molar Refractivity: 103.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): -0.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.89
Polar Surface Area: 107 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 295.0±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-013  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  4423
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84503 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 :   2.77E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.306E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -16.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9946
   Biowin2 (Non-Linear Model)     :   0.8059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3386  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2970  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0367
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0459
 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):  2.35E-009 Pa (1.76E-011 mm Hg)
  Log Koa (Koawin est  ): 18.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E+003 
       Octanol/air (Koa) model:  1.47E+006 
   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 = 159.3772 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3883
      Log Koc:  3.589 

 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 = 0.057 (BCF = 1.141)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.112E+015  hours   (1.713E+014 days)
    Half-Life from Model Lake : 4.486E+016  hours   (1.869E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       2.15e-007       1.61         1000       
   Water     26.3            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.34e+003 hr




                    

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