ChemSpider 2D Image | N-[3-(1-Azepanyl)propyl]-8-methyl-2-(4-methylbenzyl)-4,5-dihydro-2H-furo[2,3-g]indazole-7-carboxamide | C28H36N4O2

N-[3-(1-Azepanyl)propyl]-8-methyl-2-(4-methylbenzyl)-4,5-dihydro-2H-furo[2,3-g]indazole-7-carboxamide

  • Molecular FormulaC28H36N4O2
  • Average mass460.611 Da
  • Monoisotopic mass460.283813 Da
  • ChemSpider ID5056262

More details:

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

2H-Furo[2,3-g]indazole-7-carboxamide, N-[3-(hexahydro-1H-azepin-1-yl)propyl]-4,5-dihydro-8-methyl-2-[(4-methylphenyl)methyl]- [ACD/Index Name]
N-[3-(1-Azepanyl)propyl]-8-methyl-2-(4-methylbenzyl)-4,5-dihydro-2H-furo[2,3-g]indazol-7-carboxamid [German] [ACD/IUPAC Name]
N-[3-(1-Azepanyl)propyl]-8-methyl-2-(4-methylbenzyl)-4,5-dihydro-2H-furo[2,3-g]indazole-7-carboxamide [ACD/IUPAC Name]
N-[3-(1-Azépanyl)propyl]-8-méthyl-2-(4-méthylbenzyl)-4,5-dihydro-2H-furo[2,3-g]indazole-7-carboxamide [French] [ACD/IUPAC Name]

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

ChemDiv3_012160 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 650.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 347.0±31.5 °C
Index of Refraction: 1.641
Molar Refractivity: 134.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 3.90
ACD/KOC (pH 5.5): 12.53
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 36.87
ACD/KOC (pH 7.4): 118.41
Polar Surface Area: 63 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 47.3±7.0 dyne/cm
Molar Volume: 373.3±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) =  6.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.76E-015  (Modified Grain method)
    Subcooled liquid VP: 5.63E-012 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):  0.0002638
       log Kow used: 6.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15903 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.013E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.53  (KowWin est)
  Log Kaw used:  -13.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7518
   Biowin2 (Non-Linear Model)     :   0.3197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5728  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8265  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3929
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9204
 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):  7.51E-010 Pa (5.63E-012 mm Hg)
  Log Koa (Koawin est  ): 20.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4E+003 
       Octanol/air (Koa) model:  5.92E+007 
   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 = 226.0868 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.993E+006
      Log Koc:  6.778 

 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 = 4.326 (BCF = 2.12e+004)
       log Kow used: 6.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.653E+012  hours   (1.522E+011 days)
    Half-Life from Model Lake : 3.985E+013  hours   (1.66E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.47  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.70  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       0.000102        1.14         1000       
   Water     0.797           4.32e+003    1000       
   Soil      55.1            8.64e+003    1000       
   Sediment  44.1            3.89e+004    0          
     Persistence Time: 1.41e+004 hr

Click to predict properties on the Chemicalize site


Advertisement