ChemSpider 2D Image | N-(1-Hydroxy-2-butanyl)-2-methyl-5-(6-methyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide | C21H23N5O3S

N-(1-Hydroxy-2-butanyl)-2-methyl-5-(6-methyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide

  • Molecular FormulaC21H23N5O3S
  • Average mass425.504 Da
  • Monoisotopic mass425.152161 Da
  • ChemSpider ID2408560

More details:






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

Benzenesulfonamide, N-[1-(hydroxymethyl)propyl]-2-methyl-5-(6-methyl-1,2,4-triazolo[3,4-a]phthalazin-3-yl)- [ACD/Index Name]
N-(1-Hydroxy-2-butanyl)-2-méthyl-5-(6-méthyl[1,2,4]triazolo[3,4-a]phtalazin-3-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-(1-Hydroxy-2-butanyl)-2-methyl-5-(6-methyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide [ACD/IUPAC Name]
N-(1-Hydroxy-2-butanyl)-2-methyl-5-(6-methyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
577698-06-7 [RN]
AC1MKFWB
AGN-PC-0KAXDW
AKOS000666937
AKOS022008006
c21h23n5o3s
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07457031 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.692
Molar Refractivity: 115.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 137.85
ACD/KOC (pH 5.5): 1183.04
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 137.62
ACD/KOC (pH 7.4): 1181.05
Polar Surface Area: 118 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 56.0±7.0 dyne/cm
Molar Volume: 301.0±7.0 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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-017  (Modified Grain method)
    Subcooled liquid VP: 1.03E-014 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):  0.7734
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  344.79 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.03E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.260E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -16.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8130
   Biowin2 (Non-Linear Model)     :   0.3183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2691  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2262  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2036
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6361
 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):  1.37E-012 Pa (1.03E-014 mm Hg)
  Log Koa (Koawin est  ): 19.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E+006 
       Octanol/air (Koa) model:  6.41E+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 =  48.8794 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.571E+004
      Log Koc:  4.746 

 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 = 0.750 (BCF = 5.62)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  5.03E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.401E+015  hours   (1E+014 days)
    Half-Life from Model Lake : 2.619E+016  hours   (1.091E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       0.000671        5.25         1000       
   Water     14.2            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.182           8.1e+003     0          
     Persistence Time: 1.72e+003 hr




                    

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