{(7E)-7-[4-(Dimethylamino)benzylidene]-3-[4-(dimethylamino)phenyl]-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl}(2-furyl)methanone

Molecular FormulaC₂₉H₃₂N₄O₂
Average mass468.590 Da
Monoisotopic mass468.252533 Da
ChemSpider ID4660790

- Double-bond stereo

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Names and Synonyms
Database ID(s)

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

{(7E)-7-[4-(Dimethylamino)benzyliden]-3-[4-(dimethylamino)phenyl]-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl}(2-furyl)methanon [German] [ACD/IUPAC Name]

{(7E)-7-[4-(Dimethylamino)benzylidene]-3-[4-(dimethylamino)phenyl]-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl}(2-furyl)methanone [ACD/IUPAC Name]

{(7E)-7-[4-(Diméthylamino)benzylidène]-3-[4-(diméthylamino)phényl]-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl}(2-furyl)méthanone [French] [ACD/IUPAC Name]

Methanone, [(7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylene]-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]-2-furanyl- [ACD/Index Name]

[(7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone

[7-(4-Dimethylamino-benzylidene)-3-(4-dimethylamino-phenyl)-3,3a,4,5,6,7-hexahydro-indazol-2-yl]-furan-2-yl-methanone

{(7E)-7-[4-(dimethylamino)benzylidene]-3-[4-(dimethylamino)phenyl]-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl}(furan-2-yl)methanone

306291-34-9 [RN]

4-[7-[4-(dimethylamino)benzylidene]-2-(2-furoyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-3-yl]-N,N-dimethylaniline

N-{4-[7-[4-(dimethylamino)benzylidene]-2-(2-furoyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-3-yl]phenyl}-N,N-dimethylamine

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

AJ-292/37142026 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.2±0.1 g/cm³
Boiling Point:	646.7±65.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization:	95.4±3.0 kJ/mol
Flash Point:	344.9±34.3 °C
Index of Refraction:	1.629
Molar Refractivity:	139.9±0.5 cm³
#H bond acceptors:	6
#H bond donors:	0
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	4.86
ACD/LogD (pH 5.5):	4.52
ACD/BCF (pH 5.5):	1380.53
ACD/KOC (pH 5.5):	5171.17
ACD/LogD (pH 7.4):	4.78
ACD/BCF (pH 7.4):	2525.23
ACD/KOC (pH 7.4):	9458.97
Polar Surface Area:	52 Å²
Polarizability:	55.5±0.5 10^-24cm³
Surface Tension:	44.5±7.0 dyne/cm
Molar Volume:	393.7±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) =  6.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-013  (Modified Grain method)
    Subcooled liquid VP: 1.27E-010 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):  0.001403
       log Kow used: 6.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0050194 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.727E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.92  (KowWin est)
  Log Kaw used:  -12.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1139
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6540  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5957  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6915
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0427
 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):  1.69E-008 Pa (1.27E-010 mm Hg)
  Log Koa (Koawin est  ): 19.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  177 
       Octanol/air (Koa) model:  4.5E+006 
   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 = 319.5060 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.103 Min
   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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.05E+007
      Log Koc:  7.021 

 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 = 4.627 (BCF = 4.238e+004)
       log Kow used: 6.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.142E+011  hours   (4.758E+009 days)
    Half-Life from Model Lake : 1.246E+012  hours   (5.19E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.00012         0.574        1000       
   Water     0.682           4.32e+003    1000       
   Soil      53.1            8.64e+003    1000       
   Sediment  46.2            3.89e+004    0          
     Persistence Time: 1.44e+004 hr

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{(7E)-7-[4-(Dimethylamino)benzylidene]-3-[4-(dimethylamino)phenyl]-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl}(2-furyl)methanone

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