ChemSpider 2D Image | SU1498 | C25H30N2O2

SU1498

  • Molecular FormulaC25H30N2O2
  • Average mass390.518 Da
  • Monoisotopic mass390.230713 Da
  • ChemSpider ID4757974
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Cyan-3-(4-hydroxy-3,5-diisopropylphenyl)-N-(3-phenylpropyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-2-Cyano-3-(4-hydroxy-3,5-diisopropylphenyl)-N-(3-phenylpropyl)acrylamide [ACD/IUPAC Name]
(2E)-2-Cyano-3-(4-hydroxy-3,5-diisopropylphényl)-N-(3-phénylpropyl)acrylamide [French] [ACD/IUPAC Name]
(2E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-N-(3-phenylpropyl)prop-2-enamide
(E)-N-(3"-phenylpropyl)-α-cyano-3',5'-diisopropyl-4'-hydroxycinnamamide
168835-82-3 [RN]
2-Propenamide, 2-cyano-3-[4-hydroxy-3,5-bis(1-methylethyl)phenyl]-N-(3-phenylpropyl)-, (2E)- [ACD/Index Name]
MFCD03453026 [MDL number]
SU 1498
SU1498
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

T4192_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 095350
    • Chemical Class:

      A monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2<stereo>E</stereo>)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enoic acid with the amino group of 3-phe nylpropylamine. ChEBI CHEBI:87158
      A monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enoic acid with the amino group of 3-phe; nylpropylamine. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:87158

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

Density: 1.1±0.1 g/cm3
Boiling Point: 590.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 311.0±30.1 °C
Index of Refraction: 1.584
Molar Refractivity: 118.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 5078.94
ACD/KOC (pH 5.5): 15638.03
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5071.76
ACD/KOC (pH 7.4): 15615.94
Polar Surface Area: 73 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 354.8±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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-014  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  0.07063
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9167 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.24E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.594E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -14.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4867
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0534  (months      )
   Biowin4 (Primary Survey Model) :   3.2635  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0982
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7252
 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):  1.97E-009 Pa (1.48E-011 mm Hg)
  Log Koa (Koawin est  ): 20.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+003 
       Octanol/air (Koa) model:  6.15E+007 
   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 =  34.2759 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.745 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.082E+006
      Log Koc:  6.319 

 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 = 3.818 (BCF = 6573)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  7.24E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.598E+013  hours   (6.659E+011 days)
    Half-Life from Model Lake : 1.743E+014  hours   (7.264E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.75  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       2.02e-005       7.28         1000       
   Water     2.74            1.44e+003    1000       
   Soil      52.6            2.88e+003    1000       
   Sediment  44.7            1.3e+004     0          
     Persistence Time: 5e+003 hr




                    

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