ChemSpider 2D Image | RETROFRACTAMIDE A | C20H25NO3

RETROFRACTAMIDE A

  • Molecular FormulaC20H25NO3
  • Average mass327.417 Da
  • Monoisotopic mass327.183441 Da
  • ChemSpider ID9188045

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4,8-trienamide
(2E,4E,8E)-9-(1,3-Benzodioxol-5-yl)-N-isobutyl-2,4,8-nonatrienamid [German] [ACD/IUPAC Name]
(2E,4E,8E)-9-(1,3-Benzodioxol-5-yl)-N-isobutyl-2,4,8-nonatrienamide [ACD/IUPAC Name]
(2E,4E,8E)-9-(1,3-Benzodioxol-5-yl)-N-isobutyl-2,4,8-nonatriénamide [French] [ACD/IUPAC Name]
2,4,8-Nonatrienamide, 9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (2E,4E,8E)- [ACD/Index Name]
94079-67-1 [RN]
RETROFRACTAMIDE A
(2E,4E,8E)-9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4,8-trienamide
(2E,4E,8E)-9-(benzo[d][1,3]dioxol-5-yl)-N-isobutylnona-2,4,8-trienamide

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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 562.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 294.1±30.1 °C
Index of Refraction: 1.569
Molar Refractivity: 98.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 373.41
ACD/KOC (pH 5.5): 2414.21
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 373.41
ACD/KOC (pH 7.4): 2414.21
Polar Surface Area: 48 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 300.2±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.8E-010  (Modified Grain method)
    Subcooled liquid VP: 7.07E-008 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):  0.2693
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23975 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.44E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.408E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -9.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0656
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3052  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7350  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4350
   Biowin6 (MITI Non-Linear Model):   0.1978
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4702
 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):  9.43E-006 Pa (7.07E-008 mm Hg)
  Log Koa (Koawin est  ): 14.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.318 
       Octanol/air (Koa) model:  206 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.0044 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 148.6044 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.910 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.864 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.090000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    18.914999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.275 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.454 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.937E+004
      Log Koc:  4.595 

 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 = 3.355 (BCF = 2264)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.44E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.947E+008  hours   (8.115E+006 days)
    Half-Life from Model Lake : 2.125E+009  hours   (8.852E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       0.000526        1.01         1000       
   Water     6.76            900          1000       
   Soil      65.9            1.8e+003     1000       
   Sediment  27.4            8.1e+003     0          
     Persistence Time: 2.46e+003 hr

Click to predict properties on the Chemicalize site


Advertisement