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Search term: 505-48-6 (Found by approved synonym)

ChemSpider 2D Image | Suberic acid | C8H14O4

Suberic acid

  • Molecular FormulaC8H14O4
  • Average mass174.194 Da
  • Monoisotopic mass174.089203 Da
  • ChemSpider ID10025

More details:



Featured data source



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

208-010-9 [EINECS]
505-48-6 [RN]
6U7Y4M9C1H
acide suberique [French]
Acide subérique [French] [ACD/IUPAC Name]
ácido subérico [Portuguese]
Korksäure [German] [ACD/IUPAC Name]
Octanedioic acid [ACD/Index Name]
Suberic acid [ACD/IUPAC Name] [Wiki]
Suberinsäure [German]
More...

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

60930_FLUKA [DBID]
AI3-52672 [DBID]
AIDS002602 [DBID]
AIDS-002602 [DBID]
bmse000378 [DBID]
C08278 [DBID]
LMFA01170001 [DBID]
nchembio815-comp1c [DBID]
NSC 25952 [DBID]
NSC25952 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 361.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 66.7±6.0 kJ/mol
Flash Point: 186.5±19.7 °C
Index of Refraction: 1.476
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): -0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.97
ACD/LogD (pH 7.4): -3.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 149.8±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-005  (Modified Grain method)
    MP  (exp database):  144 deg C
    BP  (exp database):  345.5 deg C
    VP  (exp database):  2.88E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 4.33E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.35e+004
       log Kow used: 1.21 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.19e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4250.3 mg/L
    Wat Sol (Exper. database match) =  11900.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-011  atm-m3/mole
   Group Method:   1.62E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.783E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -9.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8100
   Biowin2 (Non-Linear Model)     :   0.8607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5434  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3676  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8527
   Biowin6 (MITI Non-Linear Model):   0.9124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3656
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000577 Pa (4.33E-006 mm Hg)
  Log Koa (Koawin est  ): 10.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0052 
       Octanol/air (Koa) model:  0.00579 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.158 
       Mackay model           :  0.294 
       Octanol/air (Koa) model:  0.317 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.4154 E-12 cm3/molecule-sec
      Half-Life =     1.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.252 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.226 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  73.06
      Log Koc:  1.864 

 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: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  4.77E+008  hours   (1.988E+007 days)
    Half-Life from Model Lake : 5.204E+009  hours   (2.168E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       5.48e-005       30.5         1000       
   Water     29.6            208          1000       
   Soil      70.3            416          1000       
   Sediment  0.0587          1.87e+003    0          
     Persistence Time: 408 hr




                    

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