ChemSpider 2D Image | (2E)-3-[3'-(Adamantan-1-yl)-2-chloro-4'-hydroxy-4-biphenylyl]acrylic acid | C25H25ClO3

(2E)-3-[3'-(Adamantan-1-yl)-2-chloro-4'-hydroxy-4-biphenylyl]acrylic acid

  • Molecular FormulaC25H25ClO3
  • Average mass408.917 Da
  • Monoisotopic mass408.149231 Da
  • ChemSpider ID8041877

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[2-chloro-4'-hydroxy-3'-(tricyclo[3.3.1.13,7]dec-1-yl)biphenyl-4-yl]prop-2-enoic acid
(2E)-3-[3'-(Adamantan-1-yl)-2-chlor-4'-hydroxy-4-biphenylyl]acrylsäure [German] [ACD/IUPAC Name]
(2E)-3-[3'-(Adamantan-1-yl)-2-chloro-4'-hydroxy-4-biphenylyl]acrylic acid [ACD/IUPAC Name]
2-Propenoic acid, 3-(2-chloro-4'-hydroxy-3'-tricyclo[3.3.1.13,7]dec-1-yl[1,1'-biphenyl]-4-yl)-, (2E)- [ACD/Index Name]
Acide (2E)-3-[3'-(adamantan-1-yl)-2-chloro-4'-hydroxy-4-biphénylyl]acrylique [French] [ACD/IUPAC Name]
(E)-3-(3'-Adamantan-1-yl-2-chloro-4'-hydroxy-biphenyl-4-yl)-acrylic acid
(E)-4-[3'-(1-adamantyl)-4-hydroxyphenyl]-3-chlorocinnamic acid
3-Cl-AHPC
4-(3-(1-adamantyl)-4-hydroxyphenyl)-3-chlorocinnamic acid
C480030

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

Density: 1.3±0.1 g/cm3
Boiling Point: 585.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 308.1±30.1 °C
Index of Refraction: 1.668
Molar Refractivity: 115.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.22
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 2352.95
ACD/KOC (pH 5.5): 3948.95
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 38.64
ACD/KOC (pH 7.4): 64.85
Polar Surface Area: 58 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 309.7±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) =  7.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-013  (Modified Grain method)
    Subcooled liquid VP: 7.26E-011 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):  0.008016
       log Kow used: 7.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0023092 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.28E-014  atm-m3/mole
   Group Method:   7.73E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.235E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.61  (KowWin est)
  Log Kaw used:  -11.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3750
   Biowin2 (Non-Linear Model)     :   0.0068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2978  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3642  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0321
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9543
 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):  9.68E-009 Pa (7.26E-011 mm Hg)
  Log Koa (Koawin est  ): 19.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  310 
       Octanol/air (Koa) model:  2.64E+006 
   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 =  65.8070 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  68.4670 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.950 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.875 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    :  1.867E+006
      Log Koc:  6.271 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.61 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.532E+012  hours   (6.382E+010 days)
    Half-Life from Model Lake : 1.671E+013  hours   (6.962E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       5.1e-005        3.39         1000       
   Water     1.63            900          1000       
   Soil      40.4            1.8e+003     1000       
   Sediment  58              8.1e+003     0          
     Persistence Time: 4.07e+003 hr

Click to predict properties on the Chemicalize site


Advertisement