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]
7167N7AJJR
Methanesulfonamide, N-[5-[2-[(1,1-dimethyl-2-phenylethyl)amino]-1-hydroxyethyl]-2-hydroxyphenyl]- [ACD/Index Name]
MFCD00867031
MJ 9184
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
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4301 [DBID]
040Q217239 [DBID]
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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