ChemSpider 2D Image | (2Z)-3-Amino-3-(1-methoxycyclohexyl)-1-phenyl-2-propen-1-one | C16H21NO2

(2Z)-3-Amino-3-(1-methoxycyclohexyl)-1-phenyl-2-propen-1-one

  • Molecular FormulaC16H21NO2
  • Average mass259.343 Da
  • Monoisotopic mass259.157227 Da
  • ChemSpider ID1429566

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-3-Amino-3-(1-methoxycyclohexyl)-1-phenyl-2-propen-1-on [German] [ACD/IUPAC Name]
(2Z)-3-Amino-3-(1-methoxycyclohexyl)-1-phenyl-2-propen-1-one [ACD/IUPAC Name]
2-Propen-1-one, 3-amino-3-(1-methoxycyclohexyl)-1-phenyl-, (2Z)- [ACD/Index Name]
(2Z)-3-amino-3-(1-methoxycyclohexyl)-1-phenylprop-2-en-1-one
(Z)-3-amino-3-(1-methoxycyclohexyl)-1-phenylprop-2-en-1-one
3-AMINO-3-(1-METHOXY-CYCLOHEXYL)-1-PHENYL-PROPENONE
84598-89-0 [RN]
AC1LXUJO
AKOS005625951
CB08976
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0014041.P001 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 379.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.7±3.0 kJ/mol
    Flash Point: 142.3±24.2 °C
    Index of Refraction: 1.559
    Molar Refractivity: 76.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 53.48
    ACD/KOC (pH 5.5): 520.84
    ACD/LogD (pH 7.4): 2.86
    ACD/BCF (pH 7.4): 87.59
    ACD/KOC (pH 7.4): 853.14
    Polar Surface Area: 52 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 44.8±5.0 dyne/cm
    Molar Volume: 235.9±5.0 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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.31E-006  (Modified Grain method)
    Subcooled liquid VP: 5.06E-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):  1589
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25258 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.140E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -8.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3815
   Biowin2 (Non-Linear Model)     :   0.0332
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4292  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3363  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3070
   Biowin6 (MITI Non-Linear Model):   0.0920
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9821
 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):  0.00675 Pa (5.06E-005 mm Hg)
  Log Koa (Koawin est  ): 11.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000445 
       Octanol/air (Koa) model:  0.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0158 
       Mackay model           :  0.0344 
       Octanol/air (Koa) model:  0.8 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.1369 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.371 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  736.3
      Log Koc:  2.867 

 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 = 0.379 (BCF = 2.395)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.541E+007  hours   (1.059E+006 days)
    Half-Life from Model Lake : 2.773E+008  hours   (1.155E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       0.000313        4.6          1000       
   Water     16.1            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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