ChemSpider 2D Image | 2-Chloro-1-[(7E)-3-(2-furyl)-7-(2-furylmethylene)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]ethanone | C18H17ClN2O3

2-Chloro-1-[(7E)-3-(2-furyl)-7-(2-furylmethylene)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]ethanone

  • Molecular FormulaC18H17ClN2O3
  • Average mass344.792 Da
  • Monoisotopic mass344.092773 Da
  • ChemSpider ID5011369

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Chlor-1-[(7E)-3-(2-furyl)-7-(2-furylmethylen)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]ethanon [German] [ACD/IUPAC Name]
2-Chloro-1-[(7E)-3-(2-furyl)-7-(2-furylmethylene)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]ethanone [ACD/IUPAC Name]
2-Chloro-1-[(7E)-3-(2-furyl)-7-(2-furylméthylène)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-chloro-1-[(7E)-3-(2-furanyl)-7-(2-furanylmethylene)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]- [ACD/Index Name]
2-Chloro-1-(3-furan-2-yl-7-furan-2-ylmethylene-3,3a,4,5,6,7-hexahydro-indazol-2-yl)-ethanone
2-chloro-1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]ethanone
2-Chloro-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]ethan-1-one
380431-18-5 [RN]
MFCD01627416 [MDL number]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 484.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 246.6±31.5 °C
Index of Refraction: 1.667
Molar Refractivity: 90.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 144.81
ACD/KOC (pH 5.5): 1225.41
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 144.85
ACD/KOC (pH 7.4): 1225.75
Polar Surface Area: 59 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 53.1±7.0 dyne/cm
Molar Volume: 243.4±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-009  (Modified Grain method)
    Subcooled liquid VP: 2.71E-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):  0.4703
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1069 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Haloacetamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.79E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.380E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -8.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4720
   Biowin2 (Non-Linear Model)     :   0.0232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2640  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2497  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1458
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0862
 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):  3.61E-005 Pa (2.71E-007 mm Hg)
  Log Koa (Koawin est  ): 13.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.083 
       Octanol/air (Koa) model:  5.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.75 
       Mackay model           :  0.869 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.8741 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.81 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.893E+005
      Log Koc:  5.949 

 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 = 3.043 (BCF = 1103)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  7.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.396E+007  hours   (5.815E+005 days)
    Half-Life from Model Lake : 1.522E+008  hours   (6.344E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.00232         0.682        1000       
   Water     9.17            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  15.4            8.1e+003     0          
     Persistence Time: 2.03e+003 hr

Click to predict properties on the Chemicalize site


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