ChemSpider 2D Image | MFCD01918135 | C23H28ClNO5

MFCD01918135

  • Molecular FormulaC23H28ClNO5
  • Average mass433.925 Da
  • Monoisotopic mass433.165588 Da
  • ChemSpider ID1286049

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(4-Chlor-2,5-dimethoxyphenyl)-3-[3-methoxy-4-(pentyloxy)phenyl]acrylamid [German] [ACD/IUPAC Name]
(2E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[3-methoxy-4-(pentyloxy)phenyl]-2-propenamide
(2E)-N-(4-Chloro-2,5-dimethoxyphenyl)-3-[3-methoxy-4-(pentyloxy)phenyl]acrylamide [ACD/IUPAC Name]
(2E)-N-(4-Chloro-2,5-diméthoxyphényl)-3-[3-méthoxy-4-(pentyloxy)phényl]acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-(4-chloro-2,5-dimethoxyphenyl)-3-[3-methoxy-4-(pentyloxy)phenyl]-, (2E)- [ACD/Index Name]
MFCD01918135
(2E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methoxy-4-pentyloxyphenyl)prop-2-enamide
(2E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-[3-methoxy-4-(pentyloxy)phenyl]prop-2-enamide
N-(4-CHLORO-2,5-DIMETHOXYPHENYL)-3-(3-METHOXY-4-(PENTYLOXY)PHENYL)ACRYLAMIDE

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

ZINC01799596 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 608.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 322.0±31.5 °C
Index of Refraction: 1.579
Molar Refractivity: 121.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.06
ACD/LogD (pH 5.5): 5.85
ACD/BCF (pH 5.5): 16494.71
ACD/KOC (pH 5.5): 36337.99
ACD/LogD (pH 7.4): 5.85
ACD/BCF (pH 7.4): 16491.56
ACD/KOC (pH 7.4): 36331.05
Polar Surface Area: 66 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 365.4±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-012  (Modified Grain method)
    Subcooled liquid VP: 5.98E-010 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):  0.1146
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.003996 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.300E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -12.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2048
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0453  (months      )
   Biowin4 (Primary Survey Model) :   3.8393  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5877
   Biowin6 (MITI Non-Linear Model):   0.1693
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5783
 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):  7.97E-008 Pa (5.98E-010 mm Hg)
  Log Koa (Koawin est  ): 17.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.6 
       Octanol/air (Koa) model:  1.27E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.2920 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 174.9520 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.745 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.734 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.93E+005
      Log Koc:  5.467 

 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 = 3.101 (BCF = 1261)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.967E+011  hours   (1.236E+010 days)
    Half-Life from Model Lake : 3.237E+012  hours   (1.349E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       3.93e-005       1.41         1000       
   Water     6.39            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  17.1            1.3e+004     0          
     Persistence Time: 3.43e+003 hr

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