ChemSpider 2D Image | 4,4'-[1,5-Pentanediylbis(oxy)]bis(N'-hydroxybenzenecarboximidamide) | C19H24N4O4

4,4'-[1,5-Pentanediylbis(oxy)]bis(N'-hydroxybenzenecarboximidamide)

  • Molecular FormulaC19H24N4O4
  • Average mass372.418 Da
  • Monoisotopic mass372.179749 Da
  • ChemSpider ID4586388

More details:

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

4,4'-[1,5-Pentandiylbis(oxy)]bis(N'-hydroxybenzolcarboximidamid) [German] [ACD/IUPAC Name]
4,4'-[1,5-Pentanediylbis(oxy)]bis(N'-hydroxybenzenecarboximidamide) [ACD/IUPAC Name]
4,4'-[1,5-Pentanediylbis(oxy)]bis(N'-hydroxybenzènecarboximidamide) [French] [ACD/IUPAC Name]
Benzenecarboximidamide, 4,4'-[1,5-pentanediylbis(oxy)]bis[N'-hydroxy- [ACD/Index Name]
(E)-N'-HYDROXY-4-[(5-{4-[(E)-N'-HYDROXYCARBAMIMIDOYL]PHENOXY}PENTYL)OXY]BENZENECARBOXIMIDAMIDE
1,5-Di(amidoximinophenoxy)pentane
101689-95-6 [RN]
4,4'-[pentane-1,5-diylbis(oxy)]bis(N'-hydroxybenzenecarboximidamide)
Benzenecarboximidamide, 4,4'-(1,5-pentanediylbis(oxy))bis(N-hydroxy-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL461553/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS007114 [DBID]
AIDS-007114 [DBID]
AIDS107685 [DBID]
AIDS-107685 [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: 660.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.1±3.0 kJ/mol
Flash Point: 353.2±34.3 °C
Index of Refraction: 1.597
Molar Refractivity: 99.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 21.77
ACD/KOC (pH 5.5): 252.92
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.88
ACD/KOC (pH 7.4): 544.77
Polar Surface Area: 136 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 51.5±7.0 dyne/cm
Molar Volume: 291.9±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-015  (Modified Grain method)
    Subcooled liquid VP: 3.74E-013 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):  58.98
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.947 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.288E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -20.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8341
   Biowin2 (Non-Linear Model)     :   0.9018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2599  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4647  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3075
   Biowin6 (MITI Non-Linear Model):   0.0779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5586
 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):  4.99E-011 Pa (3.74E-013 mm Hg)
  Log Koa (Koawin est  ): 22.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.02E+004 
       Octanol/air (Koa) model:  4.9E+009 
   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 = 117.0657 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.096 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.182E+006
      Log Koc:  6.073 

 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 = 1.000 (BCF = 9.991)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.678E+018  hours   (2.366E+017 days)
    Half-Life from Model Lake : 6.194E+019  hours   (2.581E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       6.94e-009       2.19         1000       
   Water     19.6            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.0995          8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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