ChemSpider 2D Image | Centralite | C17H20N2O

Centralite

  • Molecular FormulaC17H20N2O
  • Average mass268.353 Da
  • Monoisotopic mass268.157562 Da
  • ChemSpider ID6567

More details:



Featured data source



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

1,3-Diethyl-1,3-diphenylharnstoff [German] [ACD/IUPAC Name]
1,3-Diethyl-1,3-diphenylurea [ACD/IUPAC Name]
1,3-Diéthyl-1,3-diphénylurée [French] [ACD/IUPAC Name]
1,3-Diethyldiphenylurea
201-645-2 [EINECS]
2NR&VN2&R [WLN]
85-98-3 [RN]
Centralite [Wiki]
Ethyl centralite
N,N'-DIETHYL-N,N'-DIPHENYLUREA
More...

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

372889_ALDRICH [DBID]
AI3-01942 [DBID]
AI3-02563 [DBID]
AIDS166900 [DBID]
AIDS-166900 [DBID]
BRN 2751977 [DBID]
CCRIS 4618 [DBID]
CCRIS 962 [DBID]
CP 368 [DBID]
NCGC00091392-01 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2114 (estimated with error: 83) NIST Spectra mainlib_291022, replib_233143, replib_132727
      1882 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 6 K/min; Start T: 70 C; End T: 220 C; CAS no: 85983; Active phase: OV-101; Data type: Kovats RI; Authors: Alley, B.J.; Dykes, H.W.H., Gas-Liquid Chromatographic Determination of Nitrate Esters,Stabilizers and Plasticizers in Nitrocellulose-Base Propellants, J. Chromatogr., 71, 1972, 23-37.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 379.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 150.8±11.6 °C
Index of Refraction: 1.615
Molar Refractivity: 83.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 177.34
ACD/KOC (pH 5.5): 1416.77
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 177.34
ACD/KOC (pH 7.4): 1416.79
Polar Surface Area: 24 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 239.9±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.45E-006  (Modified Grain method)
    MP  (exp database):  79 deg C
    Subcooled liquid VP: 2.11E-005 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):  4.791
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1208 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 :   8.22E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.754E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -5.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8760
   Biowin2 (Non-Linear Model)     :   0.9425
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6501  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4703  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0956
   Biowin6 (MITI Non-Linear Model):   0.0422
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2110
 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):  0.00281 Pa (2.11E-005 mm Hg)
  Log Koa (Koawin est  ): 9.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00107 
       Octanol/air (Koa) model:  0.00116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0371 
       Mackay model           :  0.0786 
       Octanol/air (Koa) model:  0.0848 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.8264 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.910 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0578 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7465
      Log Koc:  3.873 

 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 = 2.537 (BCF = 344.7)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  8.22E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.167E+004  hours   (486.2 days)
    Half-Life from Model Lake : 1.274E+005  hours   (5310 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.195           7.82         1000       
   Water     14.5            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  5.44            8.1e+003     0          
     Persistence Time: 1.31e+003 hr




                    

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