ChemSpider 2D Image | 2,5-bis{[4-(N-ethylamidino)]phenyl}furan | C22H24N4O

2,5-bis{[4-(N-ethylamidino)]phenyl}furan

  • Molecular FormulaC22H24N4O
  • Average mass360.452 Da
  • Monoisotopic mass360.195007 Da
  • ChemSpider ID395967

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

2,5-bis{[4-(N-ethylamidino)]phenyl}furan
4,4'-(2,5-Furandiyl)bis(N-ethylbenzenecarboximidamide) [ACD/IUPAC Name]
4,4'-(2,5-Furandiyl)bis(N-ethylbenzolcarboximidamid) [German] [ACD/IUPAC Name]
4,4'-(2,5-Furanediyl)bis(N-éthylbenzènecarboximidamide) [French] [ACD/IUPAC Name]
4,4'-furan-2,5-diylbis(N'-ethylbenzenecarboximidamide)
Benzenecarboximidamide, 4,4'-(2,5-furandiyl)bis[N-ethyl- [ACD/Index Name]
199919-01-2 [RN]
1N-[4-{5-[4-ethylamino(imino)methylphenyl]-2-furyl}phenyl(imino)methyl]-1-ethanamine
4,4'-(Furan-2,5-diyl)bis(N-ethylbenzimidamide)
BPF
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS059949 [DBID]
AIDS-059949 [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: 543.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.7±32.9 °C
Index of Refraction: 1.611
Molar Refractivity: 107.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 19.26
ACD/KOC (pH 5.5): 95.87
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 794.79
ACD/KOC (pH 7.4): 3956.33
Polar Surface Area: 90 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 44.4±7.0 dyne/cm
Molar Volume: 308.8±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) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.31E-011  (Modified Grain method)
    Subcooled liquid VP: 7.94E-009 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):  0.03435
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48512 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.713E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  -12.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5759
   Biowin2 (Non-Linear Model)     :   0.1081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4026  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3277  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1784
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2254
 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):  1.06E-006 Pa (7.94E-009 mm Hg)
  Log Koa (Koawin est  ): 18.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83 
       Octanol/air (Koa) model:  2.31E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.5937 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.251 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.238E+007
      Log Koc:  7.350 

 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 = 3.982 (BCF = 9594)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.563E+011  hours   (1.484E+010 days)
    Half-Life from Model Lake : 3.887E+012  hours   (1.619E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.70  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       2.01e-006       2.5          1000       
   Water     3.03            900          1000       
   Soil      47.5            1.8e+003     1000       
   Sediment  49.5            8.1e+003     0          
     Persistence Time: 3.47e+003 hr

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