ChemSpider 2D Image | 4-{6-[1-(3,4-Dimethoxyphenyl)-2-nitroethyl]-1-cyclohexen-1-yl}morpholine | C20H28N2O5

4-{6-[1-(3,4-Dimethoxyphenyl)-2-nitroethyl]-1-cyclohexen-1-yl}morpholine

  • Molecular FormulaC20H28N2O5
  • Average mass376.447 Da
  • Monoisotopic mass376.199829 Da
  • ChemSpider ID2846779

More details:






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

4-{6-[1-(3,4-Dimethoxyphenyl)-2-nitroethyl]-1-cyclohexen-1-yl}morpholin [German] [ACD/IUPAC Name]
4-{6-[1-(3,4-Dimethoxyphenyl)-2-nitroethyl]-1-cyclohexen-1-yl}morpholine [ACD/IUPAC Name]
4-{6-[1-(3,4-Diméthoxyphényl)-2-nitroéthyl]-1-cyclohexén-1-yl}morpholine [French] [ACD/IUPAC Name]
Morpholine, 4-[6-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]-1-cyclohexen-1-yl]- [ACD/Index Name]
1,2-dimethoxy-4-[1-(2-morpholin-4-ylcyclohex-2-enyl)-2-nitroethyl]benzene
303035-64-5 [RN]
4-[6-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]cyclohexen-1-yl]morpholine
C20H28N2O5

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 541.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 281.6±30.1 °C
Index of Refraction: 1.559
Molar Refractivity: 102.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 56.36
ACD/KOC (pH 5.5): 478.91
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 117.42
ACD/KOC (pH 7.4): 997.73
Polar Surface Area: 77 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 316.3±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-009  (Modified Grain method)
    Subcooled liquid VP: 2.17E-007 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):  35.89
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.022 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.775E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -11.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3342
   Biowin2 (Non-Linear Model)     :   0.0514
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9127  (months      )
   Biowin4 (Primary Survey Model) :   3.0926  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1211
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5150
 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):  2.89E-005 Pa (2.17E-007 mm Hg)
  Log Koa (Koawin est  ): 14.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  35.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.789 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.1228 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.521 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.128E+004
      Log Koc:  4.052 

 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 = 1.729 (BCF = 53.59)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.773E+009  hours   (1.989E+008 days)
    Half-Life from Model Lake : 5.207E+010  hours   (2.17E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       7.48e-006       0.815        1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.363           1.3e+004     0          
     Persistence Time: 2.74e+003 hr




                    

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