ChemSpider 2D Image | 3,3'-(1,3-Phenylene)bis(1-adamantan-1-yl-1-methylurea) | C30H42N4O2

3,3'-(1,3-Phenylene)bis(1-adamantan-1-yl-1-methylurea)

  • Molecular FormulaC30H42N4O2
  • Average mass490.680 Da
  • Monoisotopic mass490.330780 Da
  • ChemSpider ID3574209

More details:

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

3,3'-(1,3-Phenylen)bis(1-adamantan-1-yl-1-methylharnstoff) [German] [ACD/IUPAC Name]
3,3'-(1,3-Phenylene)bis(1-adamantan-1-yl-1-methylurea) [ACD/IUPAC Name]
3,3'-(1,3-Phénylène)bis(1-adamantan-1-yl-1-méthylurée) [French] [ACD/IUPAC Name]
Urea, N',N'''-1,3-phenylenebis[N-methyl-N-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
1-(1-adamantyl)-3-[3-[[1-adamantyl(methyl)carbamoyl]amino]phenyl]-1-methylurea
3-(adamantan-1-yl)-1-(3-{[(adamantan-1-yl)(methyl)carbamoyl]amino}phenyl)-3-methylurea
3,3'-benzene-1,3-diylbis(1-methyl-1-tricyclo[3.3.1.13,7]dec-1-ylurea)
362593-79-1 [RN]
MFCD02632382
N',N'''-1,3-phenylenebis(N-1-adamantyl-N-methylurea)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2676/0114027 [DBID]
EU-0053023 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.634
    Molar Refractivity: 140.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.06
    ACD/LogD (pH 5.5): 5.89
    ACD/BCF (pH 5.5): 17731.77
    ACD/KOC (pH 5.5): 38268.54
    ACD/LogD (pH 7.4): 5.89
    ACD/BCF (pH 7.4): 17731.89
    ACD/KOC (pH 7.4): 38268.79
    Polar Surface Area: 65 Å2
    Polarizability: 55.8±0.5 10-24cm3
    Surface Tension: 58.1±5.0 dyne/cm
    Molar Volume: 393.6±5.0 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) =  6.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.93E-015  (Modified Grain method)
    Subcooled liquid VP: 3.51E-012 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):  0.003054
       log Kow used: 6.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1394e-005 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 :   1.33E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.042E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.36  (KowWin est)
  Log Kaw used:  -17.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1461
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6906  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8329  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2674
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5767
 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):  4.68E-010 Pa (3.51E-012 mm Hg)
  Log Koa (Koawin est  ): 23.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.41E+003 
       Octanol/air (Koa) model:  1.04E+011 
   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 = 241.7323 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.531 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    :  2.007E+005
      Log Koc:  5.302 

 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 = 4.196 (BCF = 1.569e+004)
       log Kow used: 6.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.751E+015  hours   (4.063E+014 days)
    Half-Life from Model Lake : 1.064E+017  hours   (4.432E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              93.21  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.43  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       6.7e-008        1.06         1000       
   Water     0.883           4.32e+003    1000       
   Soil      56.5            8.64e+003    1000       
   Sediment  42.6            3.89e+004    0          
     Persistence Time: 1.39e+004 hr

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