ChemSpider 2D Image | Moramide intermediate | C21H25NO3

Moramide intermediate

  • Molecular FormulaC21H25NO3
  • Average mass339.428 Da
  • Monoisotopic mass339.183441 Da
  • ChemSpider ID493453

More details:






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

2-METHYL-3-MORPHOLINO-1,1-DIPHENYLPROPANE-CARBOXYLIC ACID
3626-55-9 [RN]
3-Methyl-4-(4-morpholinyl)-2,2-diphenylbutanoic acid [ACD/IUPAC Name]
3-Methyl-4-(4-morpholinyl)-2,2-diphenylbutansäure [German] [ACD/IUPAC Name]
4-Morpholinebutanoic acid, β-methyl-α,α-diphenyl- [ACD/Index Name]
4O5ZQW8AMM
Acide 3-méthyl-4-(4-morpholinyl)-2,2-diphénylbutanoïque [French] [ACD/IUPAC Name]
Moramide intermediate [Wiki]
UNII:4O5ZQW8AMM
3-methyl-4-morpholin-4-yl-2,2-diphenylbutanoic acid
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 441.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 220.5±25.4 °C
Index of Refraction: 1.570
Molar Refractivity: 96.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.42
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.96
Polar Surface Area: 50 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 295.3±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) =  0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-012  (Modified Grain method)
    Subcooled liquid VP: 2.51E-009 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):  55.96
       log Kow used: 0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  297.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.165E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.04  (KowWin est)
  Log Kaw used:  -11.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1783
   Biowin2 (Non-Linear Model)     :   0.0071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3821  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0280
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8609
 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):  3.35E-007 Pa (2.51E-009 mm Hg)
  Log Koa (Koawin est  ): 11.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96 
       Octanol/air (Koa) model:  0.232 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.949 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.7169 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4979
      Log Koc:  3.697 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.798E+010  hours   (1.583E+009 days)
    Half-Life from Model Lake : 4.143E+011  hours   (1.726E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000345        1.57         1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 981 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form