Found 1878 results

Search term: MF = 'C_{30}H_{30}N_{4}O_{2}'
ChemSpider 2D Image | 1,1'-(1,2-Ethanediyl)bis(1-benzyl-3-phenylurea) | C30H30N4O2

1,1'-(1,2-Ethanediyl)bis(1-benzyl-3-phenylurea)

  • Molecular FormulaC30H30N4O2
  • Average mass478.585 Da
  • Monoisotopic mass478.236877 Da
  • ChemSpider ID2167159

More details:

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

1,1'-(1,2-Ethandiyl)bis(1-benzyl-3-phenylharnstoff) [German] [ACD/IUPAC Name]
1,1'-(1,2-Ethanediyl)bis(1-benzyl-3-phenylurea) [ACD/IUPAC Name]
1,1'-(1,2-Éthanediyl)bis(1-benzyl-3-phénylurée) [French] [ACD/IUPAC Name]
Urea, N,N''-1,2-ethanediylbis[N'-phenyl-N-(phenylmethyl)- [ACD/Index Name]
(phenylamino)-N-{2-[(phenylamino)-N-benzylcarbonylamino]ethyl}-N-benzylcarboxamide
1,1'-ethane-1,2-diylbis(1-benzyl-3-phenylurea)
1-benzyl-1-[2-[benzyl(phenylcarbamoyl)amino]ethyl]-3-phenylurea
1-BENZYL-1-{2-[BENZYL(PHENYLCARBAMOYL)AMINO]ETHYL}-3-PHENYLUREA
315676-29-0 [RN]
AC1MFED5
More...

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

AN-329/40487578 [DBID]
ZINC08398497 [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: 758.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 110.5±3.0 kJ/mol
    Flash Point: 412.7±32.9 °C
    Index of Refraction: 1.674
    Molar Refractivity: 144.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.74
    ACD/LogD (pH 5.5): 5.48
    ACD/BCF (pH 5.5): 8590.78
    ACD/KOC (pH 5.5): 22780.81
    ACD/LogD (pH 7.4): 5.48
    ACD/BCF (pH 7.4): 8590.86
    ACD/KOC (pH 7.4): 22781.04
    Polar Surface Area: 65 Å2
    Polarizability: 57.4±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 385.4±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) =  5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-016  (Modified Grain method)
    Subcooled liquid VP: 1.79E-013 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):  0.01007
       log Kow used: 5.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4123e-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 :   6.98E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.130E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.84  (KowWin est)
  Log Kaw used:  -20.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0321
   Biowin2 (Non-Linear Model)     :   0.9680
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2296  (months      )
   Biowin4 (Primary Survey Model) :   3.1768  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5599
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1625
 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):  2.39E-011 Pa (1.79E-013 mm Hg)
  Log Koa (Koawin est  ): 26.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+005 
       Octanol/air (Koa) model:  5.96E+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 = 114.0852 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.125 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    :  7.952E+006
      Log Koc:  6.900 

 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 = 3.798 (BCF = 6279)
       log Kow used: 5.84 (estimated)

 Volatilization from Water:
    Henry LC:  6.98E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.835E+019  hours   (7.646E+017 days)
    Half-Life from Model Lake : 2.002E+020  hours   (8.341E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              91.33  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.57  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       2.24e-009       2.25         1000       
   Water     2.83            1.44e+003    1000       
   Soil      53.2            2.88e+003    1000       
   Sediment  44              1.3e+004     0          
     Persistence Time: 4.95e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement