ChemSpider 2D Image | (2E)-N-Isobutyl-3-[(1R,1'R,1''R,1'''R,1''''R,2S,2'R,2''R,2'''R,2''''S)-2''''-{(E)-2-[(1R,2R)-2-methylcyclopropyl]vinyl}-1,1':2',1'':2'',1''':2''',1''''-quinque(cyclopropan)-2-yl]acrylamide | C28H41NO

(2E)-N-Isobutyl-3-[(1R,1'R,1''R,1'''R,1''''R,2S,2'R,2''R,2'''R,2''''S)-2''''-{(E)-2-[(1R,2R)-2-methylcyclopropyl]vinyl}-1,1':2',1'':2'',1''':2''',1''''-quinque(cyclopropan)-2-yl]acrylamide

  • Molecular FormulaC28H41NO
  • Average mass407.631 Da
  • Monoisotopic mass407.318817 Da
  • ChemSpider ID8844493

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(2E)-N-Isobutyl-3-[(1R,1'R,1''R,1'''R,1''''R,2S,2'R,2''R,2'''R,2''''S)-2''''-{(E)-2-[(1R,2R)-2-methylcyclopropyl]vinyl}-1,1':2',1'':2'',1''':2''',1''''-quinque(cyclopropan)-2-yl]acrylamid [German] [ACD/IUPAC Name]
(2E)-N-Isobutyl-3-[(1R,1'R,1''R,1'''R,1''''R,2S,2'R,2''R,2'''R,2''''S)-2''''-{(E)-2-[(1R,2R)-2-methylcyclopropyl]vinyl}-1,1':2',1'':2'',1''':2''',1''''-quinque(cyclopropan)-2-yl]acrylamide [ACD/IUPAC Name]
(2E)-N-Isobutyl-3-[(1R,1'R,1''R,1'''R,1''''R,2S,2'R,2''R,2'''R,2''''S)-2''''-{(E)-2-[(1R,2R)-2-méthylcyclopropyl]vinyl}-1,1':2',1'':2'',1''':2''',1''''-quinque(cyclopropan)-2-yl]acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 3-[(1R,1'R,1''R,1'''R,1''''R,2S,2'R,2''R,2'''R,2''''S)-2''''-[(E)-2-[(1R,2R)-2-methylcyclopropyl]ethenyl][1,1':2',1'':2'',1''':2''',1''''-quinquecyclopropan]-2-yl]-N-(2-methylpropyl)-, (2E)- [ACD/Index Name]
(E)-N-Isobutyl-3-[2α-[2α-[2α-[2α-[2α-[(E)-2-(2α-methylcyclopropan-1β-yl)vinyl]cyclopropan-1β-yl]cyclopropan-1β-yl]cyclopropan-1β-yl]cyclopropan-1β-yl]cyclopropan-1β-yl]propenamide
U-106305

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

Density: 1.3±0.1 g/cm3
Boiling Point: 540.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 334.3±7.6 °C
Index of Refraction: 1.719
Molar Refractivity: 128.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.95
ACD/LogD (pH 5.5): 6.30
ACD/BCF (pH 5.5): 36195.64
ACD/KOC (pH 5.5): 63777.78
ACD/LogD (pH 7.4): 6.30
ACD/BCF (pH 7.4): 36195.64
ACD/KOC (pH 7.4): 63777.78
Polar Surface Area: 29 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 325.8±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) =  9.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.34E-011  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  2.029e-005
       log Kow used: 9.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6607e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.87E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.469E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.52  (KowWin est)
  Log Kaw used:  -5.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7636
   Biowin2 (Non-Linear Model)     :   0.4779
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2441  (months      )
   Biowin4 (Primary Survey Model) :   3.4650  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0816
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6511
 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):  1.49E-006 Pa (1.12E-008 mm Hg)
  Log Koa (Koawin est  ): 14.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01 
       Octanol/air (Koa) model:  224 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.2202 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 100.4802 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.423 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.277 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    21.137501 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.027 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.301 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.473E+007
      Log Koc:  7.393 

 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 = 1.356 (BCF = 22.68)
       log Kow used: 9.52 (estimated)

 Volatilization from Water:
    Henry LC:  8.87E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.333E+004  hours   (555.4 days)
    Half-Life from Model Lake : 1.456E+005  hours   (6066 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0112          1.18         1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.4            2.88e+003    1000       
   Sediment  68.2            1.3e+004     0          
     Persistence Time: 4.75e+003 hr

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