ChemSpider 2D Image | EL7755000 | C23H30N2O2

EL7755000

  • Molecular FormulaC23H30N2O2
  • Average mass366.496 Da
  • Monoisotopic mass366.230713 Da
  • ChemSpider ID77729

More details:






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

119313-12-1 [RN]
1-Butanone, 2-(dimethylamino)-1-[4-(4-morpholinyl)phenyl]-2-(phenylmethyl)- [ACD/Index Name]
2-BENZYL-2-(DIMETHYLAMINO)-1-(4-(MORPHOLIN-4-YL)PHENYL)BUTAN-1-ONE
2-Benzyl-2-(dimethylamino)-1-[4-(4-morpholinyl)phenyl]-1-butanon [German] [ACD/IUPAC Name]
2-Benzyl-2-(dimethylamino)-1-[4-(4-morpholinyl)phenyl]-1-butanone [ACD/IUPAC Name]
2-Benzyl-2-(diméthylamino)-1-[4-(4-morpholinyl)phényl]-1-butanone [French] [ACD/IUPAC Name]
2-Benzyl-2-(Dimethylamino)-4'-Morpholinobutyrophenone
404-360-3 [EINECS]
EL7755000
Irgacure 369 [Trade name]
More...

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

413O6RKS6B [DBID]
UNII:413O6RKS6B [DBID]
405647_ALDRICH [DBID]
CCRIS 4693 [DBID]
EE4043603 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 528.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 273.6±30.1 °C
Index of Refraction: 1.567
Molar Refractivity: 109.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 10.59
ACD/KOC (pH 5.5): 55.18
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 399.99
ACD/KOC (pH 7.4): 2084.56
Polar Surface Area: 33 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 334.8±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.98E-009  (Modified Grain method)
    Subcooled liquid VP: 3.21E-007 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):  7.163
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  557.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.026E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -10.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1792
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5835  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4939  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2132
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7523
 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):  4.28E-005 Pa (3.21E-007 mm Hg)
  Log Koa (Koawin est  ): 14.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0701 
       Octanol/air (Koa) model:  94.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.717 
       Mackay model           :  0.849 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 289.2442 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.625 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.783 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4571
      Log Koc:  3.660 

 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 = 1.927 (BCF = 84.45)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.604E+008  hours   (2.335E+007 days)
    Half-Life from Model Lake : 6.114E+009  hours   (2.547E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       1.43e-005       0.888        1000       
   Water     3.58            4.32e+003    1000       
   Soil      91              8.64e+003    1000       
   Sediment  5.45            3.89e+004    0          
     Persistence Time: 8.57e+003 hr




                    

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