ChemSpider 2D Image | 7-Methoxy-8-[1-(methylsulfonyl)-1H-pyrazol-4-yl]-2-naphthalenecarboximidamide | C16H16N4O3S

7-Methoxy-8-[1-(methylsulfonyl)-1H-pyrazol-4-yl]-2-naphthalenecarboximidamide

  • Molecular FormulaC16H16N4O3S
  • Average mass344.388 Da
  • Monoisotopic mass344.094299 Da
  • ChemSpider ID4451476

More details:

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

2-Naphthalenecarboximidamide, 7-methoxy-8-[1-(methylsulfonyl)-1H-pyrazol-4-yl]- [ACD/Index Name]
7-Méthoxy-8-[1-(méthylsulfonyl)-1H-pyrazol-4-yl]-2-naphtalènecarboximidamide [French] [ACD/IUPAC Name]
7-Methoxy-8-[1-(methylsulfonyl)-1H-pyrazol-4-yl]-2-naphthalenecarboximidamide [ACD/IUPAC Name]
7-Methoxy-8-[1-(methylsulfonyl)-1H-pyrazol-4-yl]-2-naphthalincarboximidamid [German] [ACD/IUPAC Name]
7-methoxy-8-[1-(methylsulfonyl)-1H-pyrazol-4-yl]naphthalene-2-carboximidamide
8-(1-Methanesulfonyl-1H-pyrazol-4-yl)-7-methoxy-naphthalene-2-carboxamidine
8-(1-methanesulfonyl-1H-pyrazol-4-yl)-7-methoxynaphthalene-2-carboximidamide
8-(1-methanesulfonylpyrazol-4-yl)-7-methoxynaphthalene-2-carboximidamide
CHEMBL321944
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL321944/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 547.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 284.9±32.9 °C
Index of Refraction: 1.680
Molar Refractivity: 90.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.85
ACD/LogD (pH 5.5): -0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.49
ACD/LogD (pH 7.4): -0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.55
Polar Surface Area: 119 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 58.8±7.0 dyne/cm
Molar Volume: 238.7±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.98E-012  (Modified Grain method)
    Subcooled liquid VP: 1.8E-009 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):  761.3
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1407.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.94E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.940E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -15.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7155
   Biowin2 (Non-Linear Model)     :   0.5907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3800  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4280  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0588
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1869
 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):  2.4E-007 Pa (1.8E-009 mm Hg)
  Log Koa (Koawin est  ): 16.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.5 
       Octanol/air (Koa) model:  9.75E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.2608 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.009E+004
      Log Koc:  4.004 

 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 = 0.151 (BCF = 1.417)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  7.94E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.368E+014  hours   (5.702E+012 days)
    Half-Life from Model Lake : 1.493E+015  hours   (6.22E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       7.74e-008       1.24         1000       
   Water     39.3            900          1000       
   Soil      60.6            1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.08e+003 hr

Click to predict properties on the Chemicalize site


Advertisement