ChemSpider 2D Image | 1-morpholino-1-cycloheptene | C11H19NO

1-morpholino-1-cycloheptene

  • Molecular FormulaC11H19NO
  • Average mass181.275 Da
  • Monoisotopic mass181.146667 Da
  • ChemSpider ID270598

More details:

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

1-morpholino-1-cycloheptene
4-(1-Cyclohepten-1-yl)morpholin [German] [ACD/IUPAC Name]
4-(1-Cyclohepten-1-yl)morpholine [ACD/IUPAC Name]
4-(1-Cycloheptén-1-yl)morpholine [French] [ACD/IUPAC Name]
4-(Cyclohept-1-en-1-yl)morpholine
4-cyclohept-1-en-1-ylmorpholine
7182-08-3 [RN]
Morpholine, 4-(1-cyclohepten-1-yl)- [ACD/Index Name]
1-Morpholine-1-cycloheptene
4-(cyclohepten-1-yl)morpholine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC203403 [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: 294.9±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 93.9±0.0 °C
Index of Refraction: 1.515
Molar Refractivity: 53.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 5.03
ACD/KOC (pH 5.5): 62.84
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 33.81
ACD/KOC (pH 7.4): 422.71
Polar Surface Area: 12 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 177.7±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00771  (Modified Grain method)
    Subcooled liquid VP: 0.0148 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):  5691
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0959e+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 :   1.11E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.231E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -4.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1086
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5351  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2885  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2732
   Biowin6 (MITI Non-Linear Model):   0.1828
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6497
 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):  1.97 Pa (0.0148 mm Hg)
  Log Koa (Koawin est  ): 6.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E-006 
       Octanol/air (Koa) model:  1.16E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.49E-005 
       Mackay model           :  0.000122 
       Octanol/air (Koa) model:  9.25E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.4958 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.643 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): 8.83E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  266
      Log Koc:  2.425 

 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 = 1.092 (BCF = 12.36)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      711.5  hours   (29.65 days)
    Half-Life from Model Lake :       7875  hours   (328.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.59  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0538          0.956        1000       
   Water     25.6            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  0.156           8.1e+003     0          
     Persistence Time: 882 hr

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