ChemSpider 2D Image | Centralite II | C15H16N2O

Centralite II

  • Molecular FormulaC15H16N2O
  • Average mass240.300 Da
  • Monoisotopic mass240.126266 Da
  • ChemSpider ID11423

More details:

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

1,3-Dimethyl-1,3-diphenylharnstoff [German] [ACD/IUPAC Name]
1,3-Dimethyl-1,3-diphenylurea [ACD/IUPAC Name]
1,3-Diméthyl-1,3-diphénylurée [French] [ACD/IUPAC Name]
210-283-4 [EINECS]
611-92-7 [RN]
Centralite II
N,N`-dimethyl-N,N`-diphenylurea
Urea, N,N'-dimethyl-N,N'-diphenyl- [ACD/Index Name]
4-12-00-00839 [Beilstein]
Carbanilide, N,N'-dimethyl-
More...

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

EN824LB0NY [DBID]
372897_ALDRICH [DBID]
BRN 2126077 [DBID]
NSC 59781 [DBID]
NSC59781 [DBID]
UNII:EN824LB0NY [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1916 (estimated with error: 83) NIST Spectra mainlib_234254, replib_71303
      1766 (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: 611927; 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, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 350.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 142.6±11.6 °C
Index of Refraction: 1.639
Molar Refractivity: 74.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 50.67
ACD/KOC (pH 5.5): 577.91
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 50.67
ACD/KOC (pH 7.4): 577.92
Polar Surface Area: 24 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 206.9±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-005  (Modified Grain method)
    MP  (exp database):  122 deg C
    BP  (exp database):  350 deg C
    Subcooled liquid VP: 0.000132 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):  47.37
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.902 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 :   4.66E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.545E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -5.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8893
   Biowin2 (Non-Linear Model)     :   0.9606
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7121  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5108  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0802
   Biowin6 (MITI Non-Linear Model):   0.0403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1590
 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):  0.0176 Pa (0.000132 mm Hg)
  Log Koa (Koawin est  ): 8.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00017 
       Octanol/air (Koa) model:  0.000214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00612 
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  0.0168 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.9482 E-12 cm3/molecule-sec
      Half-Life =     0.412 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.946 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2000
      Log Koc:  3.301 

 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 = 1.781 (BCF = 60.42)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.948E+004  hours   (811.6 days)
    Half-Life from Model Lake : 2.126E+005  hours   (8859 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.184           9.89         1000       
   Water     15.2            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.572           8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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