Found 205 results

Search term: MF = 'C_{31}H_{52}O_{3}'

ChemSpider 2D Image | Docosyl (2E)-3-(4-hydroxyphenyl)acrylate | C31H52O3

Docosyl (2E)-3-(4-hydroxyphenyl)acrylate

  • Molecular FormulaC31H52O3
  • Average mass472.743 Da
  • Monoisotopic mass472.391632 Da
  • ChemSpider ID8180616
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(4-Hydroxyphényl)acrylate de docosyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-(4-hydroxyphenyl)-, docosyl ester, (2E)- [ACD/Index Name]
Docosyl (2E)-3-(4-hydroxyphenyl)acrylate [ACD/IUPAC Name]
Docosyl-(2E)-3-(4-hydroxyphenyl)acrylat [German] [ACD/IUPAC Name]
(E)-3-(4-Hydroxy-phenyl)-acrylic acid docosyl
(E)-3-(4-HYDROXY-PHENYL)-ACRYLIC ACID DOCOSYL ESTER
(E)-3-(4-Hydroxy-phenyl)-acrylic acid docosylester
(E)-3-(4-HYDROXYPHENYL)ACRYLIC ACID DOCOSYLESTER
101959-29-9 [RN]
DOCOSYL (2E)-3-(4-HYDROXYPHENYL)PROP-2-ENOATE
More...

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

CCRIS 4693 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 575.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 208.9±15.9 °C
Index of Refraction: 1.508
Molar Refractivity: 147.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 1
ACD/LogP: 12.80
ACD/LogD (pH 5.5): 11.58
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.58
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 47 Å2
Polarizability: 58.6±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 495.5±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) =  12.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-012  (Modified Grain method)
    Subcooled liquid VP: 2.6E-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):  1.58e-007
       log Kow used: 12.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7276e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-007  atm-m3/mole
   Group Method:   1.34E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.378E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  12.19  (KowWin est)
  Log Kaw used:  -5.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9209
   Biowin2 (Non-Linear Model)     :   0.9580
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6494  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7034  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7970
   Biowin6 (MITI Non-Linear Model):   0.8004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7084
 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):  3.47E-008 Pa (2.6E-010 mm Hg)
  Log Koa (Koawin est  ): 17.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  86.5 
       Octanol/air (Koa) model:  5.64E+004 
   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 =  81.2150 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  83.8750 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.580 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.530 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]
   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    :  1.601E+008
      Log Koc:  8.204 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.283E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.129  years  
  Kb Half-Life at pH 7:      51.285  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 12.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       9502  hours   (395.9 days)
    Half-Life from Model Lake : 1.038E+005  hours   (4327 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  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       0.0364          2.82         1000       
   Water     1.86            900          1000       
   Soil      29.6            1.8e+003     1000       
   Sediment  68.5            8.1e+003     0          
     Persistence Time: 3.2e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement