ChemSpider 2D Image | (13cis)-12-(3-Carboxyphenyl)retinoic acid | C27H32O4

(13cis)-12-(3-Carboxyphenyl)retinoic acid

  • Molecular FormulaC27H32O4
  • Average mass420.541 Da
  • Monoisotopic mass420.230072 Da
  • ChemSpider ID4943196

  • Double-bond stereo - Double-bond stereo

More details:

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

(13cis)-12-(3-Carboxyphenyl)retinoic acid [ACD/IUPAC Name]
(13cis)-12-(3-Carboxyphényl)rétinoïque acide [French] [ACD/IUPAC Name]
13-cis-12-(3'-Carboxyphenyl)retinoic acid
141948-79-0 [RN]
Retinoic acid, 12-(3-carboxyphenyl)-, (13cis)- [ACD/Index Name]
3-[(1Z,3E,5E)-1-[(Z)-3-hydroxy-1-methyl-3-oxoprop-1-enyl]-4-methyl-6-(2,6,6-trimethyl-1-cyclohexenyl)hexa-1,3,5-trienyl]benzoic acid
3-[(1Z,3E,5E)-1-[(Z)-3-hydroxy-1-methyl-3-oxo-prop-1-enyl]-4-methyl-6-(2,6,6-trimethyl-1-cyclohexenyl)hexa-1,3,5-trienyl]benzoic acid
3-[(1Z,3E,5E)-1-[(Z)-3-hydroxy-3-keto-1-methyl-prop-1-enyl]-4-methyl-6-(2,6,6-trimethyl-1-cyclohexenyl)hexa-1,3,5-trienyl]benzoic acid
3-[(1Z,3Z,5E,7E)-1-CARBOXY-2,6-DIMETHYL-8-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)OCTA-1,3,5,7-TETRAEN-3-YL]BENZOIC ACID
3-[(2Z,4Z,6E,8E)-1-hydroxy-3,7-dimethyl-1-oxo-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraen-4-yl]benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Y8U3B6ZM8D [DBID]
Bms 181162 [DBID]
BMS-181162 [DBID]
UNII:Y8U3B6ZM8D [DBID]
UNII-Y8U3B6ZM8D [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 612.2±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.5±3.0 kJ/mol
Flash Point: 338.0±24.9 °C
Index of Refraction: 1.600
Molar Refractivity: 127.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.92
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 2104.55
ACD/KOC (pH 5.5): 2303.20
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 4.55
ACD/KOC (pH 7.4): 4.98
Polar Surface Area: 75 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 371.8±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) =  9.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-012  (Modified Grain method)
    Subcooled liquid VP: 3.26E-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):  4.382e-005
       log Kow used: 9.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014089 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.566E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.50  (KowWin est)
  Log Kaw used:  -9.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6130
   Biowin2 (Non-Linear Model)     :   0.1651
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5102  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4809  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2118
   Biowin6 (MITI Non-Linear Model):   0.0147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5530
 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):  4.35E-008 Pa (3.26E-010 mm Hg)
  Log Koa (Koawin est  ): 18.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  69 
       Octanol/air (Koa) model:  2.22E+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 = 314.5612 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.482 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    82.095001 E-17 cm3/molecule-sec
      Half-Life =     0.014 Days (at 7E11 mol/cm3)
      Half-Life =     20.102 Min
   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    :  1.902E+006
      Log Koc:  6.279 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.50 (estimated)

 Volatilization from Water:
    Henry LC:  8.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.403E+008  hours   (5.844E+006 days)
    Half-Life from Model Lake :  1.53E+009  hours   (6.376E+007 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       0.00353         0.238        1000       
   Water     1.89            900          1000       
   Soil      28.5            1.8e+003     1000       
   Sediment  69.6            8.1e+003     0          
     Persistence Time: 3.13e+003 hr

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