ChemSpider 2D Image | AG-1801 | C17H13N3O3

AG-1801

  • Molecular FormulaC17H13N3O3
  • Average mass307.303 Da
  • Monoisotopic mass307.095703 Da
  • ChemSpider ID593878
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-N-Benzyl-2-cyan-3-(4-nitrophenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-Benzyl-2-cyano-3-(4-nitrophenyl)acrylamide [ACD/IUPAC Name]
(2E)-N-Benzyl-2-cyano-3-(4-nitrophényl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 2-cyano-3-(4-nitrophenyl)-N-(phenylmethyl)-, (2E)- [ACD/Index Name]
AG-1801
(2E)-N-benzyl-2-cyano-3-(4-nitrophenyl)prop-2-enamide
(E)-2-cyano-3-(4-nitrophenyl)-N-(phenylmethyl)prop-2-enamide
(E)-N-(benzyl)-2-cyano-3-(4-nitrophenyl)acrylamide
204010-55-9 [RN]
2-cyano-3-(4-nitrophenyl)-N-(phenylmethyl)prop-2-enamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00047044 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 560.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 292.7±30.1 °C
Index of Refraction: 1.651
Molar Refractivity: 85.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 104.00
ACD/KOC (pH 5.5): 966.95
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 104.00
ACD/KOC (pH 7.4): 966.94
Polar Surface Area: 99 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 235.1±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-011  (Modified Grain method)
    Subcooled liquid VP: 5.48E-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):  5.322
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  216.7 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 :   4.12E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.956E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -13.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9414
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2359  (months      )
   Biowin4 (Primary Survey Model) :   3.4411  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1670
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6674
 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):  7.31E-007 Pa (5.48E-009 mm Hg)
  Log Koa (Koawin est  ): 16.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11 
       Octanol/air (Koa) model:  1.92E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.2700 E-12 cm3/molecule-sec
      Half-Life =     0.555 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.661 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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.715E+004
      Log Koc:  4.234 

 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 = 1.703 (BCF = 50.48)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.491E+012  hours   (1.038E+011 days)
    Half-Life from Model Lake : 2.718E+013  hours   (1.132E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       4.98e-007       12.7         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.341           1.3e+004     0          
     Persistence Time: 2.73e+003 hr




                    

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