ChemSpider 2D Image | SIMes | C21H28N2

SIMes

  • Molecular FormulaC21H28N2
  • Average mass308.460 Da
  • Monoisotopic mass308.225250 Da
  • ChemSpider ID1553301

More details:

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

1,3-Bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene
1,3-Dimesitylimidazolidin [German] [ACD/IUPAC Name]
1,3-Dimesitylimidazolidine [ACD/IUPAC Name]
1,3-Dimésitylimidazolidine [French] [ACD/IUPAC Name]
173035-11-5 [RN]
258278-26-1 [RN]
Imidazolidine, 1,3-bis(2,4,6-trimethylphenyl)- [ACD/Index Name]
MFCD11973794 [MDL number]
SIMes [Wiki]
1,3-Bis(2,4,6-trimethylphenyl) imidazolin-2-ylidene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02540592 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 471.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 213.6±16.5 °C
Index of Refraction: 1.580
Molar Refractivity: 98.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 406.57
ACD/KOC (pH 5.5): 1134.10
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 5887.71
ACD/KOC (pH 7.4): 16423.35
Polar Surface Area: 6 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 296.9±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) =  6.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-007  (Modified Grain method)
    Subcooled liquid VP: 4.84E-006 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):  0.02161
       log Kow used: 6.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.081119 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.005E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.68  (KowWin est)
  Log Kaw used:  -2.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5182
   Biowin2 (Non-Linear Model)     :   0.0867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5588  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4155  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0344
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.2860
 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):  0.000645 Pa (4.84E-006 mm Hg)
  Log Koa (Koawin est  ): 9.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00465 
       Octanol/air (Koa) model:  0.00115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.144 
       Mackay model           :  0.271 
       Octanol/air (Koa) model:  0.0839 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.8629 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.714 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.207 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.336E+005
      Log Koc:  5.126 

 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 = 4.444 (BCF = 2.778e+004)
       log Kow used: 6.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      42.76  hours   (1.782 days)
    Half-Life from Model Lake :      613.7  hours   (25.57 days)

 Removal In Wastewater Treatment:
    Total removal:              93.64  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.86  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00671         1.43         1000       
   Water     0.944           4.32e+003    1000       
   Soil      41.6            8.64e+003    1000       
   Sediment  57.4            3.89e+004    0          
     Persistence Time: 1.01e+004 hr

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