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Search term: 676125-58-9 (Found by approved synonym)
ChemSpider 2D Image | 1-benzhydryl-3-(methoxymethylene)azetidine | C18H19NO

1-benzhydryl-3-(methoxymethylene)azetidine

  • Molecular FormulaC18H19NO
  • Average mass265.350 Da
  • Monoisotopic mass265.146667 Da
  • ChemSpider ID10640627

More details:

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

1-(Diphenylmethyl)-3-(methoxymethylen)azetidin [German] [ACD/IUPAC Name]
1-(Diphenylmethyl)-3-(methoxymethylene)azetidine [ACD/IUPAC Name]
1-(Diphénylméthyl)-3-(méthoxyméthylène)azétidine [French] [ACD/IUPAC Name]
1-benzhydryl-3-(methoxymethylene)azetidine
676125-58-9 [RN]
Azetidine, 1-(diphenylmethyl)-3-(methoxymethylene)- [ACD/Index Name]
1-(Diphenylmethyl)-3-(methoxymethylidene)azetidine
1-benzhydryl-3-(methoxymethyl ene)azetidine
1-benzhydryl-3-(methoxymethylidene)azetidine
MFCD22381838

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 367.6±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.4±3.0 kJ/mol
    Flash Point: 108.5±27.4 °C
    Index of Refraction: 1.655
    Molar Refractivity: 83.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 163.96
    ACD/KOC (pH 5.5): 1061.78
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 365.41
    ACD/KOC (pH 7.4): 2366.44
    Polar Surface Area: 12 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 227.8±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.9E-006  (Modified Grain method)
    Subcooled liquid VP: 5.24E-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):  285.4
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  170.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.218E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -6.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3248
   Biowin2 (Non-Linear Model)     :   0.0566
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3933  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1769  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0422
   Biowin6 (MITI Non-Linear Model):   0.0164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3740
 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):  0.00699 Pa (5.24E-005 mm Hg)
  Log Koa (Koawin est  ): 9.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000429 
       Octanol/air (Koa) model:  0.000849 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0153 
       Mackay model           :  0.0332 
       Octanol/air (Koa) model:  0.0636 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.9577 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.797 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.968750 E-17 cm3/molecule-sec
      Half-Life =     0.031 Days (at 7E11 mol/cm3)
      Half-Life =     44.639 Min
   Fraction sorbed to airborne particulates (phi): 0.0242 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.74E+004
      Log Koc:  4.241 

 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 = 1.861 (BCF = 72.64)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.316E+004  hours   (2632 days)
    Half-Life from Model Lake : 6.892E+005  hours   (2.872E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.0193          0.507        1000       
   Water     17.4            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  0.845           8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


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