ChemSpider 2D Image | Rosimon-Neu | C23H27N3O2

Rosimon-Neu

  • Molecular FormulaC23H27N3O2
  • Average mass377.479 Da
  • Monoisotopic mass377.210327 Da
  • ChemSpider ID36216

More details:






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

1,2-Dihydro-1,5-dimethyl-4-[(3-methyl-2-phenyl-4-morpholinyl)methyl]-2-phenyl-3H-pyrazol-3-one
1,5-Dimethyl-4-[(3-methyl-2-phenyl-4-morpholinyl)methyl]-2-phenyl-1,2-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
1,5-Dimethyl-4-[(3-methyl-2-phenyl-4-morpholinyl)methyl]-2-phenyl-1,2-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
1,5-Diméthyl-4-[(3-méthyl-2-phényl-4-morpholinyl)méthyl]-2-phényl-1,2-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
1,5-Dimethyl-4-[(3-methyl-2-phenylmorpholin-4-yl)methyl]-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
1-Phenyl-2,3-dimethyl-4-(2'-phenyl-3'-methylmorpholinomethyl)-5-pyrazolone
229-447-1 [EINECS]
3H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-4-[(3-methyl-2-phenyl-4-morpholinyl)methyl]-2-phenyl- [ACD/Index Name]
4-[(3-Methyl-2-phenylmorpholino)methyl]antipyrine
6536-18-1 [RN]
More...

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

BRN 0347917 [DBID]
NSC 292156 [DBID]
NSC292156 [DBID]
R 445 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 503.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 258.5±32.9 °C
Index of Refraction: 1.587
Molar Refractivity: 110.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 10.42
ACD/KOC (pH 5.5): 114.20
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.17
ACD/KOC (pH 7.4): 604.47
Polar Surface Area: 36 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 327.1±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.49E-010  (Modified Grain method)
    MP  (exp database):  149.5 deg C
    Subcooled liquid VP: 8.29E-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):  80.84
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23003 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.759E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -13.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2714
   Biowin2 (Non-Linear Model)     :   0.0121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1455  (months      )
   Biowin4 (Primary Survey Model) :   3.0152  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3193
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3942
 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):  1.11E-006 Pa (8.29E-009 mm Hg)
  Log Koa (Koawin est  ): 15.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71 
       Octanol/air (Koa) model:  1.62E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.5537 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.674 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.334E+004
      Log Koc:  4.368 

 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 = 0.848 (BCF = 7.051)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.994E+012  hours   (1.247E+011 days)
    Half-Life from Model Lake : 3.266E+013  hours   (1.361E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       6.39e-008       0.989        1000       
   Water     22.9            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.9e+003 hr




                    

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