ChemSpider 2D Image | HBI-3000 | C24H33N3O4S

HBI-3000

  • Molecular FormulaC24H33N3O4S
  • Average mass459.602 Da
  • Monoisotopic mass459.219177 Da
  • ChemSpider ID8318784

More details:






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

Benzenesulfonamide, N-[[4-hydroxy-3,5-bis(1-pyrrolidinylmethyl)phenyl]methyl]-4-methoxy- [ACD/Index Name]
HBI-3000
N-[4-Hydroxy-3,5-bis(1-pyrrolidinylmethyl)benzyl]-4-methoxybenzenesulfonamide [ACD/IUPAC Name]
N-[4-Hydroxy-3,5-bis(1-pyrrolidinylméthyl)benzyl]-4-méthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
N-[4-Hydroxy-3,5-bis(1-pyrrolidinylmethyl)benzyl]-4-methoxybenzolsulfonamid [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 612.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 324.2±34.3 °C
Index of Refraction: 1.619
Molar Refractivity: 126.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): -1.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 90 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 360.5±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-014  (Modified Grain method)
    Subcooled liquid VP: 4.85E-012 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):  63.74
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  627.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.33E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.224E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -17.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3659
   Biowin2 (Non-Linear Model)     :   0.0081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6722  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7254  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5250
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6892
 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):  6.47E-010 Pa (4.85E-012 mm Hg)
  Log Koa (Koawin est  ): 20.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64E+003 
       Octanol/air (Koa) model:  1.77E+008 
   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 = 215.1891 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.596 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    :  2.639E+006
      Log Koc:  6.422 

 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 = 1.911 (BCF = 81.5)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  8.33E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.507E+016  hours   (6.278E+014 days)
    Half-Life from Model Lake : 1.644E+017  hours   (6.849E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       5.01e-008       1.19         1000       
   Water     5.1             4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.408           3.89e+004    0          
     Persistence Time: 7.4e+003 hr




                    

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