Found 13 results

Search term: MF = 'C_{20}H_{24}N_{6}O_{8}'
ChemSpider 2D Image | 1,1'-[1,2-Ethanediylbis(oxy-2,1-ethanediyl)]bis[3-(4-nitrophenyl)urea] | C20H24N6O8

1,1'-[1,2-Ethanediylbis(oxy-2,1-ethanediyl)]bis[3-(4-nitrophenyl)urea]

  • Molecular FormulaC20H24N6O8
  • Average mass476.440 Da
  • Monoisotopic mass476.165558 Da
  • ChemSpider ID2989149

More details:

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

1,1'-[1,2-Ethandiylbis(oxy-2,1-ethandiyl)]bis[3-(4-nitrophenyl)harnstoff] [German] [ACD/IUPAC Name]
1,1'-[1,2-Ethanediylbis(oxy-2,1-ethanediyl)]bis[3-(4-nitrophenyl)urea] [ACD/IUPAC Name]
1,1'-[1,2-Éthanediylbis(oxy-2,1-éthanediyl)]bis[3-(4-nitrophényl)urée] [French] [ACD/IUPAC Name]
1,1'-[Ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis[3-(4-nitrophenyl)urea]
Urea, N,N''-[1,2-ethanediylbis(oxy-2,1-ethanediyl)]bis[N'-(4-nitrophenyl)- [ACD/Index Name]
1-(4-nitrophenyl)-3-[2-[2-[2-[(4-nitrophenyl)carbamoylamino]ethoxy]ethoxy]ethyl]urea
294854-15-2 [RN]
3-(4-NITROPHENYL)-1-{2-[2-(2-{[(4-NITROPHENYL)CARBAMOYL]AMINO}ETHOXY)ETHOXY]ETHYL}UREA
N-(4-nitrophenyl)({2-[2-(2-{[N-(4-nitrophenyl)carbamoyl]amino}ethoxy)ethoxy]et hyl}amino)carboxamide
N-(4-nitrophenyl)({2-[2-(2-{[N-(4-nitrophenyl)carbamoyl]amino}ethoxy)ethoxy]ethyl}amino)carboxamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 654.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.4±3.0 kJ/mol
    Flash Point: 349.7±31.5 °C
    Index of Refraction: 1.640
    Molar Refractivity: 121.3±0.3 cm3
    #H bond acceptors: 14
    #H bond donors: 4
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 2.88
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 52.20
    ACD/KOC (pH 5.5): 590.35
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 52.20
    ACD/KOC (pH 7.4): 590.33
    Polar Surface Area: 192 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 64.9±3.0 dyne/cm
    Molar Volume: 336.6±3.0 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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-016  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  12.24
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19432 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.36E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.168E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -27.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7841
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7898  (months      )
   Biowin4 (Primary Survey Model) :   2.9241  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7153
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7141
 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):  3.77E-011 Pa (2.83E-013 mm Hg)
  Log Koa (Koawin est  ): 29.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95E+004 
       Octanol/air (Koa) model:  1.28E+017 
   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 =  67.4998 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.902 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    :  449.9
      Log Koc:  2.653 

 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 = 1.029 (BCF = 10.69)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  8.36E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.529E+026  hours   (6.369E+024 days)
    Half-Life from Model Lake : 1.668E+027  hours   (6.949E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       3.83e-016       3.8          1000       
   Water     18.3            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 2.14e+003 hr

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