ChemSpider 2D Image | (4-Chloro-3,5-dimethyl-1H-pyrazol-1-yl){5-[(2-methoxyphenoxy)methyl]-2-furyl}methanone | C18H17ClN2O4

(4-Chloro-3,5-dimethyl-1H-pyrazol-1-yl){5-[(2-methoxyphenoxy)methyl]-2-furyl}methanone

  • Molecular FormulaC18H17ClN2O4
  • Average mass360.792 Da
  • Monoisotopic mass360.087677 Da
  • ChemSpider ID1065948

More details:

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

(4-Chlor-3,5-dimethyl-1H-pyrazol-1-yl){5-[(2-methoxyphenoxy)methyl]-2-furyl}methanon [German] [ACD/IUPAC Name]
(4-Chloro-3,5-dimethyl-1H-pyrazol-1-yl){5-[(2-methoxyphenoxy)methyl]-2-furyl}methanone [ACD/IUPAC Name]
(4-Chloro-3,5-diméthyl-1H-pyrazol-1-yl){5-[(2-méthoxyphénoxy)méthyl]-2-furyl}méthanone [French] [ACD/IUPAC Name]
Methanone, (4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)[5-[(2-methoxyphenoxy)methyl]-2-furanyl]- [ACD/Index Name]
(4-CHLORO-3,5-DIMETHYLPYRAZOL-1-YL)-[5-[(2-METHOXYPHENOXY)METHYL]FURAN-2-YL]METHANONE
4-chloro-1-{5-[(2-methoxyphenoxy)methyl]-2-furoyl}-3,5-dimethyl-1H-pyrazole
4-chloro-3,5-dimethylpyrazolyl 5-[(2-methoxyphenoxy)methyl](2-furyl) ketone

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

MLS000089229 [DBID]
SMR000072987 [DBID]
ZINC01083459 [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: 522.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 269.6±32.9 °C
Index of Refraction: 1.597
Molar Refractivity: 93.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 182.35
ACD/KOC (pH 5.5): 1445.30
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 182.35
ACD/KOC (pH 7.4): 1445.30
Polar Surface Area: 66 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 43.5±7.0 dyne/cm
Molar Volume: 275.7±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.96E-009  (Modified Grain method)
    Subcooled liquid VP: 3.85E-007 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):  0.9563
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.68975 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.37E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.455E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -8.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7665
   Biowin2 (Non-Linear Model)     :   0.8206
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9293  (months      )
   Biowin4 (Primary Survey Model) :   3.1790  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1123
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6132
 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):  5.13E-005 Pa (3.85E-007 mm Hg)
  Log Koa (Koawin est  ): 12.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0584 
       Octanol/air (Koa) model:  1.76 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.679 
       Mackay model           :  0.824 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.1394 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.838 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.751 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3603
      Log Koc:  3.557 

 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 = 2.678 (BCF = 476)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  8.37E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.329E+007  hours   (5.536E+005 days)
    Half-Life from Model Lake : 1.449E+008  hours   (6.039E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.00142         1.68         1000       
   Water     8.04            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  6.14            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

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