ChemSpider 2D Image | (2Z)-1-[(Dodecyloxy)methyl]-3-(4-methylbenzyl)-1,3-dihydro-2H-benzimidazol-2-imine | C28H41N3O

(2Z)-1-[(Dodecyloxy)methyl]-3-(4-methylbenzyl)-1,3-dihydro-2H-benzimidazol-2-imine

  • Molecular FormulaC28H41N3O
  • Average mass435.645 Da
  • Monoisotopic mass435.324951 Da
  • ChemSpider ID2370203

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-1-[(Dodecyloxy)methyl]-3-(4-methylbenzyl)-1,3-dihydro-2H-benzimidazol-2-imin [German] [ACD/IUPAC Name]
(2Z)-1-[(Dodecyloxy)methyl]-3-(4-methylbenzyl)-1,3-dihydro-2H-benzimidazol-2-imine [ACD/IUPAC Name]
(2Z)-1-[(Dodécyloxy)méthyl]-3-(4-méthylbenzyl)-1,3-dihydro-2H-benzimidazol-2-imine [French] [ACD/IUPAC Name]
2H-Benzimidazol-2-imine, 1-[(dodecyloxy)methyl]-1,3-dihydro-3-[(4-methylphenyl)methyl]-, (2Z)- [ACD/Index Name]
1-Dodecyloxymethyl-3-(4-methyl-benzyl)-1,3-dihydro-benzoimidazol-2-ylideneamine

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

BAS 00717475 [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: 544.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 283.3±32.9 °C
Index of Refraction: 1.554
Molar Refractivity: 134.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 8.31
ACD/LogD (pH 5.5): 6.45
ACD/BCF (pH 5.5): 15477.34
ACD/KOC (pH 5.5): 9402.18
ACD/LogD (pH 7.4): 6.67
ACD/BCF (pH 7.4): 25955.33
ACD/KOC (pH 7.4): 15767.35
Polar Surface Area: 40 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 38.9±7.0 dyne/cm
Molar Volume: 420.6±7.0 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) =  9.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-011  (Modified Grain method)
    Subcooled liquid VP: 3.17E-009 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):  1.02e-005
       log Kow used: 9.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4815e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.37E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.124E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.67  (KowWin est)
  Log Kaw used:  -6.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3559
   Biowin2 (Non-Linear Model)     :   0.0150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4512  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4100  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0624
   Biowin6 (MITI Non-Linear Model):   0.0210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6491
 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):  4.23E-007 Pa (3.17E-009 mm Hg)
  Log Koa (Koawin est  ): 16.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1 
       Octanol/air (Koa) model:  4.41E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 285.4572 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.978 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.72E+006
      Log Koc:  6.435 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.37E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.918E+005  hours   (7994 days)
    Half-Life from Model Lake : 2.093E+006  hours   (8.721E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0131          0.899        1000       
   Water     1.89            900          1000       
   Soil      28.6            1.8e+003     1000       
   Sediment  69.5            8.1e+003     0          
     Persistence Time: 3.13e+003 hr

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