ChemSpider 2D Image | TRIFENMORPH | C23H23NO

TRIFENMORPH

  • Molecular FormulaC23H23NO
  • Average mass329.435 Da
  • Monoisotopic mass329.177979 Da
  • ChemSpider ID14273

More details:

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

1420-06-0 [RN]
215-812-2 [EINECS]
4-Tritylmorpholin [German] [ACD/IUPAC Name]
4-Tritylmorpholine [ACD/IUPAC Name]
4-Tritylmorpholine [French] [ACD/IUPAC Name]
4-tritylmorpholine|4-TRITYL-MORPHOLINE
MFCD00055523
Morpholine, 4-(triphenylmethyl)- [ACD/Index Name]
TRIFENMORPH
4-(triphenylmethyl)morpholine
More...

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

H1IL51K9CW [DBID]
AI3-51843 [DBID]
BRN 1223254 [DBID]
Caswell No. 898A [DBID]
EPA Pesticide Chemical Code 498300 [DBID]
HSDB 1785 [DBID]
UNII:H1IL51K9CW [DBID]
UNII-H1IL51K9CW [DBID]
WL 8008 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 432.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 126.5±29.7 °C
Index of Refraction: 1.604
Molar Refractivity: 101.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 4.46
ACD/BCF (pH 5.5): 1403.34
ACD/KOC (pH 5.5): 6028.58
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1571.07
ACD/KOC (pH 7.4): 6749.13
Polar Surface Area: 12 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 293.9±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-008  (Modified Grain method)
    MP  (exp database):  174-176 deg C
    Subcooled liquid VP: 9.71E-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):  21.11
       log Kow used: 4.21 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.02 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8016 mg/L
    Wat Sol (Exper. database match) =  0.02
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.709E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -8.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2384
   Biowin2 (Non-Linear Model)     :   0.0254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0616  (months      )
   Biowin4 (Primary Survey Model) :   2.9359  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0815
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0872
 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):  0.000129 Pa (9.71E-007 mm Hg)
  Log Koa (Koawin est  ): 12.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0232 
       Octanol/air (Koa) model:  0.738 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.456 
       Mackay model           :  0.65 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.7063 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.835 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.553 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.897E+005
      Log Koc:  5.591 

 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 = 2.545 (BCF = 350.6)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.051E+006  hours   (3.354E+005 days)
    Half-Life from Model Lake : 8.783E+007  hours   (3.659E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.00133         1.67         1000       
   Water     8.34            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  4.16            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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