ChemSpider 2D Image | (1E)-N-(2-Furylmethyl)-3-(5-isopropenyl-2-methyl-1-cyclopenten-1-yl)-2,2-dimethyl-1-propanimine | C19H27NO

(1E)-N-(2-Furylmethyl)-3-(5-isopropenyl-2-methyl-1-cyclopenten-1-yl)-2,2-dimethyl-1-propanimine

  • Molecular FormulaC19H27NO
  • Average mass285.424 Da
  • Monoisotopic mass285.209259 Da
  • ChemSpider ID3620567

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-N-(2-Furylmethyl)-3-(5-isopropenyl-2-methyl-1-cyclopenten-1-yl)-2,2-dimethyl-1-propanimin [German] [ACD/IUPAC Name]
(1E)-N-(2-Furylmethyl)-3-(5-isopropenyl-2-methyl-1-cyclopenten-1-yl)-2,2-dimethyl-1-propanimine [ACD/IUPAC Name]
(1E)-N-(2-Furylméthyl)-3-(5-isopropényl-2-méthyl-1-cyclopentén-1-yl)-2,2-diméthyl-1-propanimine [French] [ACD/IUPAC Name]
2-Furanmethanamine, N-[(1E)-2,2-dimethyl-3-[2-methyl-5-(1-methylethenyl)-1-cyclopenten-1-yl]propylidene]- [ACD/Index Name]
(E)-(FURAN-2-YLMETHYL)(2-METHYL-2-{[2-METHYL-5-(PROP-1-EN-2-YL)CYCLOPENT-1-EN-1-YL]METHYL}PROPYLIDENE)AMINE
(E)-[(FURAN-2-YL)METHYL](2-METHYL-2-{[2-METHYL-5-(PROP-1-EN-2-YL)CYCLOPENT-1-EN-1-YL]METHYL}PROPYLIDENE)AMINE
(E)-N-(2,2-dimethyl-3-(2-methyl-5-(prop-1-en-2-yl)cyclopent-1-en-1-yl)propylidene)-1-(furan-2-yl)methanamine
374703-95-4 [RN]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 382.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.6±3.0 kJ/mol
    Flash Point: 184.9±27.9 °C
    Index of Refraction: 1.519
    Molar Refractivity: 89.1±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.78
    ACD/LogD (pH 5.5): 4.54
    ACD/BCF (pH 5.5): 917.28
    ACD/KOC (pH 5.5): 2276.03
    ACD/LogD (pH 7.4): 5.55
    ACD/BCF (pH 7.4): 9414.56
    ACD/KOC (pH 7.4): 23360.09
    Polar Surface Area: 26 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 31.3±7.0 dyne/cm
    Molar Volume: 293.7±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) =  6.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000172 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):  0.01648
       log Kow used: 6.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019773 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.39E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.703E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.97  (KowWin est)
  Log Kaw used:  -0.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4277
   Biowin2 (Non-Linear Model)     :   0.0591
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3563  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2825  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0358
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5975
 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):  0.0229 Pa (0.000172 mm Hg)
  Log Koa (Koawin est  ): 7.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000131 
       Octanol/air (Koa) model:  7.59E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0047 
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  0.000606 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 270.2787 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.493 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   577.912476 E-17 cm3/molecule-sec
      Half-Life =     0.002 Days (at 7E11 mol/cm3)
      Half-Life =      2.856 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00753 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.753E+005
      Log Koc:  5.574 

 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 = 4.671 (BCF = 4.685e+004)
       log Kow used: 6.97 (estimated)

 Volatilization from Water:
    Henry LC:  0.00739 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.858  hours
    Half-Life from Model Lake :      161.9  hours   (6.747 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.56  percent
    Total to Air:                0.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000808        0.0453       1000       
   Water     2.13            900          1000       
   Soil      30.2            1.8e+003     1000       
   Sediment  67.7            8.1e+003     0          
     Persistence Time: 2.87e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement