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Search term: 634-03-7 (Found by approved synonym)

ChemSpider 2D Image | 982 | C12H17NO

982

  • Molecular FormulaC12H17NO
  • Average mass191.270 Da
  • Monoisotopic mass191.131012 Da
  • ChemSpider ID28295
  • defined stereocentres - 2 of 2 defined stereocentres


More details:



Featured data source



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

(2S,3S)-3,4-Dimethyl-2-phenylmorpholin [German] [ACD/IUPAC Name]
(2S,3S)-3,4-Dimethyl-2-phenylmorpholine [ACD/IUPAC Name]
(2S,3S)-3,4-Diméthyl-2-phénylmorpholine [French] [ACD/IUPAC Name]
634-03-7 [RN]
982
AB2794W8KV
Morpholine, 3,4-dimethyl-2-phenyl-, (2S,3S)- [ACD/Index Name]
(+)-3,4-Dimethyl-2-phenylmorpholine
(2R-trans)-3,4-Dimethyl-2-phenylmorpholine
(2S,3S)-3,4-dimethyl-2-phenyl-morpholine
More...

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

C07904 [DBID]
DEA No. 1615 [DBID]
HSDB 3381 [DBID]
NSC 169187 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 275.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.4±3.0 kJ/mol
Flash Point: 80.9±25.5 °C
Index of Refraction: 1.508
Molar Refractivity: 57.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): -0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.73
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 7.30
ACD/KOC (pH 7.4): 114.23
Polar Surface Area: 12 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 192.7±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00325  (Modified Grain method)
    BP  (exp database):  134.5 @ 12 mm Hg deg C
    Subcooled liquid VP: 0.00744 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):  1.731e+004
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15462 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.725E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -5.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.660
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2320
   Biowin2 (Non-Linear Model)     :   0.0276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5350  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2789  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1438
   Biowin6 (MITI Non-Linear Model):   0.0631
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0816
 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):  0.992 Pa (0.00744 mm Hg)
  Log Koa (Koawin est  ): 7.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02E-006 
       Octanol/air (Koa) model:  1.12E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000109 
       Mackay model           :  0.000242 
       Octanol/air (Koa) model:  0.000897 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.2150 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.878 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000176 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  394.2
      Log Koc:  2.596 

 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 = 0.612 (BCF = 4.091)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.022E+004  hours   (1259 days)
    Half-Life from Model Lake : 3.297E+005  hours   (1.374E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.0831          1.76         1000       
   Water     34.7            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 833 hr




                    

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