ChemSpider 2D Image | 5-Bromo-N'-(4'H-spiro[cyclopentane-1,3'-isoquinolin]-1'-yl)-2-furohydrazide | C18H18BrN3O2

5-Bromo-N'-(4'H-spiro[cyclopentane-1,3'-isoquinolin]-1'-yl)-2-furohydrazide

  • Molecular FormulaC18H18BrN3O2
  • Average mass388.258 Da
  • Monoisotopic mass387.058228 Da
  • ChemSpider ID899464

More details:

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

2-Furancarboxylic acid, 5-bromo-, 2-spiro[cyclopentane-1,3'(4'H)-isoquinolin]-1'-ylhydrazide [ACD/Index Name]
5-Brom-N'-(4'H-spiro[cyclopentane-1,3'-isoquinolin]-1'-yl)-2-furohydrazid [German] [ACD/IUPAC Name]
5-Bromo-N'-(4'H-spiro[cyclopentane-1,3'-isoquinolin]-1'-yl)-2-furohydrazide [ACD/IUPAC Name]
5-Bromo-N'-(4'H-spiro[cyclopentane-1,3'-isoquinolin]-1'-yl)-2-furohydrazide [French] [ACD/IUPAC Name]
213118-22-0 [RN]
5-bromo-N'-(4'H-spiro[cyclopentane-1,3'-isoquinolin]-1'-yl)furan-2-carbohydrazide
5-bromo-N'-4'H-spiro[cyclopentane-1,3'-isoquinolin]-1'-yl-2-furohydrazide
5-bromo-N'-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylfuran-2-carbohydrazide
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]

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

BAS 00470495 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.704
    Molar Refractivity: 94.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 1.55
    ACD/BCF (pH 5.5): 3.06
    ACD/KOC (pH 5.5): 22.11
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 37.14
    ACD/KOC (pH 7.4): 268.16
    Polar Surface Area: 67 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 57.7±7.0 dyne/cm
    Molar Volume: 244.1±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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.66E-011  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  0.04327
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.456 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.141E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -11.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3231
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9182  (months      )
   Biowin4 (Primary Survey Model) :   2.9121  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5090
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6726
 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):  1.53E-006 Pa (1.15E-008 mm Hg)
  Log Koa (Koawin est  ): 17.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96 
       Octanol/air (Koa) model:  1.21E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.3197 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.254 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.122E+005
      Log Koc:  5.494 

 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 = 3.738 (BCF = 5473)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.034E+010  hours   (1.681E+009 days)
    Half-Life from Model Lake : 4.401E+011  hours   (1.834E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.04  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       9.11e-006       2.51         1000       
   Water     3.08            1.44e+003    1000       
   Soil      54.8            2.88e+003    1000       
   Sediment  42.1            1.3e+004     0          
     Persistence Time: 4.8e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement