ChemSpider 2D Image | MFCD00027468 | C22H30N4O4

MFCD00027468

  • Molecular FormulaC22H30N4O4
  • Average mass414.498 Da
  • Monoisotopic mass414.226715 Da
  • ChemSpider ID271697

More details:

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

1,1'-(1,6-Hexandiyl)bis[3-(2-methoxyphenyl)harnstoff] [German] [ACD/IUPAC Name]
1,1'-(1,6-Hexanediyl)bis[3-(2-methoxyphenyl)urea] [ACD/IUPAC Name]
1,1'-(1,6-Hexanediyl)bis[3-(2-méthoxyphényl)urée] [French] [ACD/IUPAC Name]
1,1'-HEXAMETHYLENEBIS(3-(2-METHOXYPHENYL)UREA)
MFCD00027468
Urea, N,N''-1,6-hexanediylbis[N'-(2-methoxyphenyl)- [ACD/Index Name]
1-(2-methoxyphenyl)-3-[6-[(2-methoxyphenyl)carbamoylamino]hexyl]urea
1,1'-hexane-1,6-diylbis[3-(2-methoxyphenyl)urea]
199855-82-8 [RN]
3-(2-METHOXYPHENYL)-1-(6-{[(2-METHOXYPHENYL)CARBAMOYL]AMINO}HEXYL)UREA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00008918 [DBID]
NSC205430 [DBID]
ZINC04794866 [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: 563.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 294.6±30.1 °C
    Index of Refraction: 1.594
    Molar Refractivity: 118.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 3.60
    ACD/BCF (pH 5.5): 321.38
    ACD/KOC (pH 5.5): 2168.32
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 321.37
    ACD/KOC (pH 7.4): 2168.30
    Polar Surface Area: 101 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 348.2±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-013  (Modified Grain method)
    Subcooled liquid VP: 6.06E-011 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):  0.74
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023577 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 :   2.42E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.179E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -21.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8140
   Biowin2 (Non-Linear Model)     :   0.8347
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1669  (months      )
   Biowin4 (Primary Survey Model) :   3.4039  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2325
   Biowin6 (MITI Non-Linear Model):   0.0385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4255
 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):  8.08E-009 Pa (6.06E-011 mm Hg)
  Log Koa (Koawin est  ): 25.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  371 
       Octanol/air (Koa) model:  3.35E+012 
   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 =  92.5306 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.387 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    :  1.773E+004
      Log Koc:  4.249 

 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 = 2.480 (BCF = 301.9)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.926E+019  hours   (2.052E+018 days)
    Half-Life from Model Lake : 5.373E+020  hours   (2.239E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       2.92e-012       2.77         1000       
   Water     8.32            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.42            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

    Click to predict properties on the Chemicalize site


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