ChemSpider 2D Image | 1,1'-(1,3-Phenylene)bis{3-[3-(dimethylamino)phenyl]urea} | C24H28N6O2

1,1'-(1,3-Phenylene)bis{3-[3-(dimethylamino)phenyl]urea}

  • Molecular FormulaC24H28N6O2
  • Average mass432.518 Da
  • Monoisotopic mass432.227386 Da
  • ChemSpider ID917145

More details:

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

1,1'-(1,3-Phenylen)bis{3-[3-(dimethylamino)phenyl]harnstoff} [German] [ACD/IUPAC Name]
1,1'-(1,3-Phenylene)bis{3-[3-(dimethylamino)phenyl]urea} [ACD/IUPAC Name]
1,1'-(1,3-Phénylène)bis{3-[3-(diméthylamino)phényl]urée} [French] [ACD/IUPAC Name]
1,1'-benzene-1,3-diylbis{3-[3-(dimethylamino)phenyl]urea}
Urea, N,N''-1,3-phenylenebis[N'-[3-(dimethylamino)phenyl]- [ACD/Index Name]
1-[3-(dimethylamino)phenyl]-3-[3-[[3-(dimethylamino)phenyl]carbamoylamino]phenyl]urea
3-[3-(dimethylamino)phenyl]-1-[3-({[3-(dimethylamino)phenyl]carbamoyl}amino)phenyl]urea
401574-42-3 [RN]
MFCD00333769
N',N'''-1,3-phenylenebis{N-[3-(dimethylamino)phenyl]urea}
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04847329 [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: 490.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.7±3.0 kJ/mol
    Flash Point: 250.5±27.3 °C
    Index of Refraction: 1.747
    Molar Refractivity: 132.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.95
    ACD/LogD (pH 5.5): 4.31
    ACD/BCF (pH 5.5): 988.30
    ACD/KOC (pH 5.5): 4241.87
    ACD/LogD (pH 7.4): 4.51
    ACD/BCF (pH 7.4): 1564.42
    ACD/KOC (pH 7.4): 6714.63
    Polar Surface Area: 89 Å2
    Polarizability: 52.5±0.5 10-24cm3
    Surface Tension: 65.4±3.0 dyne/cm
    Molar Volume: 326.3±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-014  (Modified Grain method)
    Subcooled liquid VP: 6.8E-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):  1.207
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5829e-007 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 :   3.65E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.187E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -22.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1311
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7337  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6477  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6440
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7771
 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):  9.07E-010 Pa (6.8E-012 mm Hg)
  Log Koa (Koawin est  ): 26.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.31E+003 
       Octanol/air (Koa) model:  9.25E+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 = 205.0592 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 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    :  4.347E+005
      Log Koc:  5.638 

 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 = 2.187 (BCF = 153.7)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.336E+021  hours   (1.39E+020 days)
    Half-Life from Model Lake : 3.639E+022  hours   (1.516E+021 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       1.64e-013       1.25         1000       
   Water     4.35            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.949           3.89e+004    0          
     Persistence Time: 7.89e+003 hr

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