ChemSpider 2D Image | 5-(Cyclohexylmethoxy)-7-[(4-sulfamoylphenyl)amino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium | C18H23N6O3S

5-(Cyclohexylmethoxy)-7-[(4-sulfamoylphenyl)amino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium

  • Molecular FormulaC18H23N6O3S
  • Average mass403.478 Da
  • Monoisotopic mass403.154694 Da
  • ChemSpider ID4484382

  • Charge - Charge

More details:

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

1H-[1,2,4]Triazolo[1,5-a]pyrimidin-8-ium, 7-[[4-(aminosulfonyl)phenyl]amino]-5-(cyclohexylmethoxy)- [ACD/Index Name]
5-(Cyclohexylmethoxy)-7-[(4-sulfamoylphenyl)amino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium [ACD/IUPAC Name]
5-(Cyclohexylmethoxy)-7-[(4-sulfamoylphenyl)amino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium [German] [ACD/IUPAC Name]
5-(Cyclohexylméthoxy)-7-[(4-sulfamoylphényl)amino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium [French] [ACD/IUPAC Name]
DT1

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 135 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-012  (Modified Grain method)
    Subcooled liquid VP: 3.37E-010 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):  10.14
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1147.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.57E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.789E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -14.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4541
   Biowin2 (Non-Linear Model)     :   0.0859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1167  (months      )
   Biowin4 (Primary Survey Model) :   3.2358  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2379
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3709
 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):  4.49E-008 Pa (3.37E-010 mm Hg)
  Log Koa (Koawin est  ): 17.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  66.8 
       Octanol/air (Koa) model:  6.15E+004 
   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 =  89.9529 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.427 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    :  3.234E+004
      Log Koc:  4.510 

 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 = 1.522 (BCF = 33.29)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  7.57E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.552E+013  hours   (6.465E+011 days)
    Half-Life from Model Lake : 1.693E+014  hours   (7.053E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       1.72e-006       2.85         1000       
   Water     11.3            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.219           1.3e+004     0          
     Persistence Time: 2.63e+003 hr

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