ChemSpider 2D Image | G-130 | C12H17NO

G-130

  • Molecular FormulaC12H17NO
  • Average mass191.270 Da
  • Monoisotopic mass191.131012 Da
  • ChemSpider ID88190

More details:






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

2-Phenyl-5,5-dimethyltetrahydro-1,4-oxazine
5,5-Dimethyl-2-phenylmorpholin [German] [ACD/IUPAC Name]
5,5-Dimethyl-2-phenylmorpholine [ACD/IUPAC Name]
5,5-Diméthyl-2-phénylmorpholine [French] [ACD/IUPAC Name]
G-130 [Wiki]
GP-130
Morpholine, 5,5-dimethyl-2-phenyl- [ACD/Index Name]
36981-93-8 [RN]
42013-48-9 [RN]
45120-30-7 [RN]
More...

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

BRN 0509957 [DBID]
G 130 [DBID]
GP 130 [DBID]
NSC 30362 [DBID]
NSC30362 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 287.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 116.5±12.6 °C
Index of Refraction: 1.495
Molar Refractivity: 57.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): -0.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.26
Polar Surface Area: 21 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 196.1±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00116  (Modified Grain method)
    Subcooled liquid VP: 0.00348 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):  2.604e+004
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20503 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.121E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -6.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4071
   Biowin2 (Non-Linear Model)     :   0.1244
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6021  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4568  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3171
   Biowin6 (MITI Non-Linear Model):   0.1661
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2032
 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):  0.464 Pa (0.00348 mm Hg)
  Log Koa (Koawin est  ): 7.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.47E-006 
       Octanol/air (Koa) model:  1.17E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000233 
       Mackay model           :  0.000517 
       Octanol/air (Koa) model:  0.000937 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.2082 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.281 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000375 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  456.2
      Log Koc:  2.659 

 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 = 0.452 (BCF = 2.831)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.999E+004  hours   (2083 days)
    Half-Life from Model Lake : 5.454E+005  hours   (2.273E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.0913          2.56         1000       
   Water     37              900          1000       
   Soil      62.8            1.8e+003     1000       
   Sediment  0.0936          8.1e+003     0          
     Persistence Time: 867 hr




                    

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