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Search term: MF = 'C_{19}H_{20}N_{4}O_{4}'
ChemSpider 2D Image | MFCD00020944 | C19H20N4O4

MFCD00020944

  • Molecular FormulaC19H20N4O4
  • Average mass368.387 Da
  • Monoisotopic mass368.148468 Da
  • ChemSpider ID2034294

More details:

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

1,1'-(4-Methyl-1,3-phenylen)bis[3-(2-furylmethyl)harnstoff] [German] [ACD/IUPAC Name]
1,1'-(4-METHYL-1,3-PHENYLENE)BIS(3-FURFURYLUREA)
1,1'-(4-Methyl-1,3-phenylene)bis[3-(2-furylmethyl)urea] [ACD/IUPAC Name]
1,1'-(4-Méthyl-1,3-phénylène)bis[3-(2-furylméthyl)urée] [French] [ACD/IUPAC Name]
61190-76-9 [RN]
MFCD00020944
Urea, N,N''-(4-methyl-1,3-phenylene)bis[N'-(2-furanylmethyl)- [ACD/Index Name]
1-(furan-2-ylmethyl)-3-[3-(furan-2-ylmethylcarbamoylamino)-4-methylphenyl]urea
1,1'-(4-Methyl-1,3-phenylene)bis(3-(furan-2-ylmethyl)urea)
3-(furan-2-ylmethyl)-1-(5-{[(furan-2-ylmethyl)carbamoyl]amino}-2-methylphenyl)urea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0689/0032124 [DBID]
ZINC03848450 [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: 517.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 266.9±30.1 °C
    Index of Refraction: 1.646
    Molar Refractivity: 100.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.88
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 90.58
    ACD/KOC (pH 5.5): 875.90
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 90.57
    ACD/KOC (pH 7.4): 875.81
    Polar Surface Area: 109 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 57.3±3.0 dyne/cm
    Molar Volume: 276.5±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-012  (Modified Grain method)
    Subcooled liquid VP: 5.99E-010 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):  34.83
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7881 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 :   1.64E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.632E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -20.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6268
   Biowin2 (Non-Linear Model)     :   0.1617
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3102  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2477  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3798
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4092
 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):  7.99E-008 Pa (5.99E-010 mm Hg)
  Log Koa (Koawin est  ): 22.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.6 
       Octanol/air (Koa) model:  1.16E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.7948 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.22E+004
      Log Koc:  4.718 

 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 = 1.228 (BCF = 16.91)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.852E+018  hours   (2.855E+017 days)
    Half-Life from Model Lake : 7.475E+019  hours   (3.115E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       3.27e-012       1.22         1000       
   Water     16              900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.131           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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