ChemSpider 2D Image | MFCD01812570 | C28H34N4O2

MFCD01812570

  • Molecular FormulaC28H34N4O2
  • Average mass458.595 Da
  • Monoisotopic mass458.268188 Da
  • ChemSpider ID850820

More details:

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

1,1'-(1,3-Phenylendi-2,2-propandiyl)bis(3-benzylharnstoff) [German] [ACD/IUPAC Name]
1,1'-(1,3-Phenylenedi-2,2-propanediyl)bis(3-benzylurea) [ACD/IUPAC Name]
1,1'-(1,3-Phénylènedi-2,2-propanediyl)bis(3-benzylurée) [French] [ACD/IUPAC Name]
MFCD01812570
Urea, N,N''-[1,3-phenylenebis(1-methylethylidene)]bis[N'-(phenylmethyl)- [ACD/Index Name]
1-benzyl-3-[2-(3-{2-[(benzylcarbamoyl)amino]propan-2-yl}phenyl)propan-2-yl]urea
1-BZL-3-(1-(3-(1-(3-BENZYL-UREIDO)-1-METHYL-ETHYL)-PHENYL)-1-METHYL-ETHYL)-UREA
N',N'''-(1,3-phenylenedi-2,2-propanediyl)bis(N-benzylurea)

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

BIM-0042868.P001 [DBID]
CBMicro_042800 [DBID]
ZINC00627074 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 713.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.2±3.0 kJ/mol
Flash Point: 202.3±33.0 °C
Index of Refraction: 1.582
Molar Refractivity: 135.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1280.68
ACD/KOC (pH 5.5): 5833.16
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1280.65
ACD/KOC (pH 7.4): 5833.04
Polar Surface Area: 82 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 406.7±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-014  (Modified Grain method)
    Subcooled liquid VP: 6.53E-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):  0.03665
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.074749 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 :   4.78E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.729E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -20.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4175
   Biowin2 (Non-Linear Model)     :   0.0338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8055  (months      )
   Biowin4 (Primary Survey Model) :   2.8890  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5117
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0650
 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):  8.71E-010 Pa (6.53E-012 mm Hg)
  Log Koa (Koawin est  ): 26.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45E+003 
       Octanol/air (Koa) model:  2.69E+013 
   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 =  31.4822 E-12 cm3/molecule-sec
      Half-Life =     0.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.077 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    :  7.444E+006
      Log Koc:  6.872 

 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 = 3.407 (BCF = 2551)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.623E+019  hours   (1.093E+018 days)
    Half-Life from Model Lake : 2.862E+020  hours   (1.192E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       4.41e-011       8.15         1000       
   Water     4.77            1.44e+003    1000       
   Soil      66              2.88e+003    1000       
   Sediment  29.2            1.3e+004     0          
     Persistence Time: 3.98e+003 hr

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