ChemSpider 2D Image | 1-(4-Methoxy-1-Methyl-Indazol-3-Yl)-3-(2-Methoxyphenyl)urea | C17H18N4O3

1-(4-Methoxy-1-Methyl-Indazol-3-Yl)-3-(2-Methoxyphenyl)urea

  • Molecular FormulaC17H18N4O3
  • Average mass326.350 Da
  • Monoisotopic mass326.137878 Da
  • ChemSpider ID2089839

More details:

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

1-(4-Methoxy-1-methyl-1H-indazol-3-yl)-3-(2-methoxyphenyl)harnstoff [German] [ACD/IUPAC Name]
1-(4-Methoxy-1-methyl-1H-indazol-3-yl)-3-(2-methoxyphenyl)urea [ACD/IUPAC Name]
1-(4-Méthoxy-1-méthyl-1H-indazol-3-yl)-3-(2-méthoxyphényl)urée [French] [ACD/IUPAC Name]
1-(4-Methoxy-1-Methyl-Indazol-3-Yl)-3-(2-Methoxyphenyl)urea
N-(4-methoxy-1-methyl-1H-indazol-3-yl)-N'-(2-methoxyphenyl)urea
Urea, N-(4-methoxy-1-methyl-1H-indazol-3-yl)-N'-(2-methoxyphenyl)- [ACD/Index Name]
3-(4-methoxy-1-methyl-1H-indazol-3-yl)-1-(2-methoxyphenyl)urea
FXE

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

ZINC00147646 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 433.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 215.7±25.9 °C
Index of Refraction: 1.624
Molar Refractivity: 89.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 259.15
ACD/KOC (pH 5.5): 1858.69
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 259.16
ACD/KOC (pH 7.4): 1858.77
Polar Surface Area: 77 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 46.4±7.0 dyne/cm
Molar Volume: 253.3±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-010  (Modified Grain method)
    Subcooled liquid VP: 2.12E-008 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):  27.6
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.64432 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.158E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -13.644  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8560
   Biowin2 (Non-Linear Model)     :   0.9464
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3617  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5311  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1904
   Biowin6 (MITI Non-Linear Model):   0.0339
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2854
 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):  2.83E-006 Pa (2.12E-008 mm Hg)
  Log Koa (Koawin est  ): 16.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06 
       Octanol/air (Koa) model:  8.99E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.6947 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  723.3
      Log Koc:  2.859 

 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 = 1.548 (BCF = 35.29)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.55E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.906E+012  hours   (7.941E+010 days)
    Half-Life from Model Lake : 2.079E+013  hours   (8.663E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       2.58e-007       1.08         1000       
   Water     13.2            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.251           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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