ChemSpider 2D Image | Phenylmorpholine | C10H13NO

Phenylmorpholine

  • Molecular FormulaC10H13NO
  • Average mass163.216 Da
  • Monoisotopic mass163.099716 Da
  • ChemSpider ID82261

More details:

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

23972-41-0 [RN]
2-Phenylmorpholin [German] [ACD/IUPAC Name]
2-Phenylmorpholine [ACD/IUPAC Name]
2-Phénylmorpholine [French] [ACD/IUPAC Name]
2-Phenyltetrahydro-1,4-oxazin [German]
Morpholine, 2-phenyl- [ACD/Index Name]
Phenyl morpholine
Phenylmorpholine
(R)-2-(Diphenylphosphino)-1-phenylethanamine
(R)-2-Phenylmorpholine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A 56 [DBID]
CCRIS 4693 [DBID]
ChemDiv2_001813 [DBID]
MFCD03869024 [DBID]
NSC27448 [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: 278.6±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.7±3.0 kJ/mol
    Flash Point: 107.3±12.6 °C
    Index of Refraction: 1.519
    Molar Refractivity: 47.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.04
    ACD/LogD (pH 5.5): -1.50
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.12
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.27
    Polar Surface Area: 21 Å2
    Polarizability: 19.0±0.5 10-24cm3
    Surface Tension: 37.8±3.0 dyne/cm
    Molar Volume: 157.7±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) =  1.07
    Log Kow (Exper. database match) =  1.11
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00431  (Modified Grain method)
    Subcooled liquid VP: 0.00932 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):  7.596e+004
       log Kow used: 1.11 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3552e+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 :   9.20E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.219E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (exp database)
  Log Kaw used:  -6.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6044
   Biowin2 (Non-Linear Model)     :   0.5425
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8763  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3518
   Biowin6 (MITI Non-Linear Model):   0.2679
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1702
 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):  1.24 Pa (0.00932 mm Hg)
  Log Koa (Koawin est  ): 7.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E-006 
       Octanol/air (Koa) model:  8.41E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.72E-005 
       Mackay model           :  0.000193 
       Octanol/air (Koa) model:  0.000673 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.2753 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.985 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00014 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  192
      Log Koc:  2.283 

 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 = 0.155 (BCF = 1.428)
       log Kow used: 1.11 (expkow database)

 Volatilization from Water:
    Henry LC:  9.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.131E+004  hours   (3388 days)
    Half-Life from Model Lake : 8.871E+005  hours   (3.696E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.113           1.97         1000       
   Water     37.5            360          1000       
   Soil      62.3            720          1000       
   Sediment  0.077           3.24e+003    0          
     Persistence Time: 475 hr

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