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

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

  • Molecular FormulaC21H23N5O3S
  • Average mass425.504 Da
  • Monoisotopic mass425.152161 Da
  • ChemSpider ID1244051

More details:






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

Benzenesulfonamide, N-(2-hydroxy-1,1-dimethylethyl)-2-methyl-5-(3-methyl-1,2,4-triazolo[3,4-a]phthalazin-6-yl)- [ACD/Index Name]
N-(1-Hydroxy-2-méthyl-2-propanyl)-2-méthyl-5-(3-méthyl[1,2,4]triazolo[3,4-a]phtalazin-6-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-(1-Hydroxy-2-methyl-2-propanyl)-2-methyl-5-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide [ACD/IUPAC Name]
N-(1-Hydroxy-2-methyl-2-propanyl)-2-methyl-5-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
(2-hydroxy-tert-butyl){[2-methyl-5-(8-methyl(7-hydro-1,2,4-triazolo[4,3-c]phthalazin-5-yl))phenyl]sulfonyl}amine
727675-59-4 [RN]
AC1LTNGY
AGN-PC-0K68NW
CHEMBL1447724
HMS1808J19
More...

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

A3769/0159885 [DBID]
BAS 10837977 [DBID]
NCGC00102970-01 [DBID]
ZINC01431628 [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: 1.682
Molar Refractivity: 115.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.82
ACD/KOC (pH 5.5): 546.14
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.77
ACD/KOC (pH 7.4): 545.57
Polar Surface Area: 118 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 54.7±7.0 dyne/cm
Molar Volume: 305.5±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-017  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  0.8328
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  506.37 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]:  1.741E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -16.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6291
   Biowin2 (Non-Linear Model)     :   0.0769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0570  (months      )
   Biowin4 (Primary Survey Model) :   3.0728  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1343
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9101
 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):  1.92E-012 Pa (1.44E-014 mm Hg)
  Log Koa (Koawin est  ): 19.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E+006 
       Octanol/air (Koa) model:  5.85E+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 =  20.6021 E-12 cm3/molecule-sec
      Half-Life =     0.519 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.230 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    :  4.231E+004
      Log Koc:  4.626 

 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 = 0.721 (BCF = 5.257)
       log Kow used: 2.69 (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:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       0.000325        12.5         1000       
   Water     12.7            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  0.159           1.3e+004     0          
     Persistence Time: 2.51e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement