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Search term: MF = 'C_{33}H_{32}N_{2}O_{2}'
ChemSpider 2D Image | 2-Cyano-3-(4-methoxyphenyl)-N-[4-(3-phenyladamantan-1-yl)phenyl]acrylamide | C33H32N2O2

2-Cyano-3-(4-methoxyphenyl)-N-[4-(3-phenyladamantan-1-yl)phenyl]acrylamide

  • Molecular FormulaC33H32N2O2
  • Average mass488.619 Da
  • Monoisotopic mass488.246368 Da
  • ChemSpider ID4274329

More details:

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

2-Cyan-3-(4-methoxyphenyl)-N-[4-(3-phenyladamantan-1-yl)phenyl]acrylamid [German] [ACD/IUPAC Name]
2-Cyano-3-(4-methoxyphenyl)-N-[4-(3-phenyladamantan-1-yl)phenyl]acrylamide [ACD/IUPAC Name]
2-Cyano-3-(4-méthoxyphényl)-N-[4-(3-phényladamantan-1-yl)phényl]acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 2-cyano-3-(4-methoxyphenyl)-N-[4-(3-phenyltricyclo[3.3.1.13,7]dec-1-yl)phenyl]- [ACD/Index Name]
2-cyano-3-(4-methoxyphenyl)-N-[4-(3-phenyladamantan-1-yl)phenyl]prop-2-enamide
328027-69-6 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 696.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.0±3.0 kJ/mol
Flash Point: 375.1±31.5 °C
Index of Refraction: 1.672
Molar Refractivity: 147.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.04
ACD/LogD (pH 5.5): 7.36
ACD/BCF (pH 5.5): 229812.89
ACD/KOC (pH 5.5): 239466.78
ACD/LogD (pH 7.4): 7.36
ACD/BCF (pH 7.4): 229753.59
ACD/KOC (pH 7.4): 239405.00
Polar Surface Area: 62 Å2
Polarizability: 58.3±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 393.0±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) =  8.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.52E-016  (Modified Grain method)
    Subcooled liquid VP: 7.54E-013 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):  1.53e-005
       log Kow used: 8.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5873e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.160E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.76  (KowWin est)
  Log Kaw used:  -13.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9242
   Biowin2 (Non-Linear Model)     :   0.9821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5224  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0581  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0439
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0389
 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):  1.01E-010 Pa (7.54E-013 mm Hg)
  Log Koa (Koawin est  ): 21.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98E+004 
       Octanol/air (Koa) model:  1.84E+009 
   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 =  97.0826 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.322 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   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    :  1.751E+007
      Log Koc:  7.243 

 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 = 2.403 (BCF = 253.2)
       log Kow used: 8.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.884E+011  hours   (2.868E+010 days)
    Half-Life from Model Lake :  7.51E+012  hours   (3.129E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00306         2.62         1000       
   Water     0.631           4.32e+003    1000       
   Soil      49              8.64e+003    1000       
   Sediment  50.4            3.89e+004    0          
     Persistence Time: 1.35e+004 hr

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