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Search term: NATOOVQHZZEOOZ-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 1-[3-(Aminomethyl)-4-methoxyphenyl]-3-methyl-N-(2'-sulfamoyl-4-biphenylyl)-1H-pyrazole-5-carboxamide | C25H25N5O4S

1-[3-(Aminomethyl)-4-methoxyphenyl]-3-methyl-N-(2'-sulfamoyl-4-biphenylyl)-1H-pyrazole-5-carboxamide

  • Molecular FormulaC25H25N5O4S
  • Average mass491.562 Da
  • Monoisotopic mass491.162720 Da
  • ChemSpider ID9629517

More details:

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

1-[3-(Aminomethyl)-4-methoxyphenyl]-3-methyl-N-(2'-sulfamoyl-4-biphenylyl)-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
1-[3-(Aminomethyl)-4-methoxyphenyl]-3-methyl-N-(2'-sulfamoyl-4-biphenylyl)-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
1-[3-(Aminométhyl)-4-méthoxyphényl]-3-méthyl-N-(2'-sulfamoyl-4-biphénylyl)-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
1-[3-(aminomethyl)-4-methoxyphenyl]-3-methyl-N-(2'-sulfamoylbiphenyl-4-yl)-1H-pyrazole-5-carboxamide
1H-Pyrazole-5-carboxamide, 1-[3-(aminomethyl)-4-methoxyphenyl]-N-[2'-(aminosulfonyl)[1,1'-biphenyl]-4-yl]-3-methyl- [ACD/Index Name]
2-(3-Aminomethyl-4-methoxy-phenyl)-5-methyl-2H-pyrazole-3-carboxylic acid (2'-sulfamoyl-biphenyl-4-yl)-amide
CHEMBL358604
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL358604/

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.669
Molar Refractivity: 133.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.73
ACD/LogD (pH 5.5): -1.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.53
Polar Surface Area: 151 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 56.9±7.0 dyne/cm
Molar Volume: 356.6±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  754.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  331.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-018  (Modified Grain method)
    Subcooled liquid VP: 5.62E-015 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):  2.146
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1547 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.696E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -23.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0641
   Biowin2 (Non-Linear Model)     :   0.9343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9501  (months      )
   Biowin4 (Primary Survey Model) :   3.3958  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3103
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9803
 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):  7.49E-013 Pa (5.62E-015 mm Hg)
  Log Koa (Koawin est  ): 26.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4E+006 
       Octanol/air (Koa) model:  4.62E+013 
   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 =  98.5761 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.302 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    :  7.887E+004
      Log Koc:  4.897 

 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 = 1.624 (BCF = 42.06)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.545E+021  hours   (3.977E+020 days)
    Half-Life from Model Lake : 1.041E+023  hours   (4.339E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       3.05e-010       2.6          1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.279           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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