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Search term: MF = 'C_{31}H_{28}N_{2}O'
ChemSpider 2D Image | (2R)-N-(Diphenylmethyl)-2-[(diphenylmethylene)amino]-4-pentenamide | C31H28N2O

(2R)-N-(Diphenylmethyl)-2-[(diphenylmethylene)amino]-4-pentenamide

  • Molecular FormulaC31H28N2O
  • Average mass444.567 Da
  • Monoisotopic mass444.220154 Da
  • ChemSpider ID9628439

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-N-(Diphenylmethyl)-2-[(diphenylmethylen)amino]-4-pentenamid [German] [ACD/IUPAC Name]
(2R)-N-(Diphenylmethyl)-2-[(diphenylmethylene)amino]-4-pentenamide [ACD/IUPAC Name]
(2R)-N-(Diphénylméthyl)-2-[(diphénylméthylène)amino]-4-penténamide [French] [ACD/IUPAC Name]
4-Pentenamide, N-(diphenylmethyl)-2-[(diphenylmethylene)amino]-, (2R)- [ACD/Index Name]
(2R)-N-(diphenylmethyl)-2-[(diphenylmethylidene)amino]pent-4-enamide
657388-85-7 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 613.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 325.0±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 142.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.43
ACD/LogD (pH 5.5): 6.29
ACD/BCF (pH 5.5): 35488.25
ACD/KOC (pH 5.5): 62833.20
ACD/LogD (pH 7.4): 6.29
ACD/BCF (pH 7.4): 35586.42
ACD/KOC (pH 7.4): 63007.01
Polar Surface Area: 41 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 40.9±7.0 dyne/cm
Molar Volume: 422.9±7.0 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) =  6.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.64E-014  (Modified Grain method)
    Subcooled liquid VP: 2.95E-011 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):  0.002267
       log Kow used: 6.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6545e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.713E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.85  (KowWin est)
  Log Kaw used:  -10.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2584
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2505  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4313  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3119
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0950
 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):  3.93E-009 Pa (2.95E-011 mm Hg)
  Log Koa (Koawin est  ): 16.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  763 
       Octanol/air (Koa) model:  1.78E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.0296 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.036 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.968E+008
      Log Koc:  8.599 

 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 = 4.576 (BCF = 3.77e+004)
       log Kow used: 6.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.165E+008  hours   (2.152E+007 days)
    Half-Life from Model Lake : 5.635E+009  hours   (2.348E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.99  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       0.0408          3.46         1000       
   Water     2.16            900          1000       
   Soil      32.1            1.8e+003     1000       
   Sediment  65.7            8.1e+003     0          
     Persistence Time: 3.15e+003 hr

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