ChemSpider 2D Image | GU1335000 | C5H8O2

GU1335000

  • Molecular FormulaC5H8O2
  • Average mass100.116 Da
  • Monoisotopic mass100.052429 Da
  • ChemSpider ID18370

More details:






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

223-072-7 [EINECS]
3721-95-7 [RN]
Acide cyclobutanecarboxylique [French] [ACD/IUPAC Name]
Cyclobutancarbonsäure [German] [ACD/IUPAC Name]
Cyclobutanecarboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
cyclobutanecarboxylicacid
Cyclo-butyl formic acid
GU1335000
[3721-95-7]
147-85-3 [RN]
More...

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

0RDJ7C51O0 [DBID]
MFCD00001323 [DBID]
28661_FLUKA [DBID]
BRN 1816777 [DBID]
C95609_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 4535 [DBID]
NSC4535 [DBID]
UNII:0RDJ7C51O0 [DBID]
UNII-0RDJ7C51O0 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy [NC-30797]
      Colorless liquid Novochemy [NC-30797]
    • Safety:

      20/21/36/37/39 Novochemy [NC-30797]
      20-26-36/37/39-45-60 Alfa Aesar A14480
      34 Alfa Aesar A14480
      36/37/38 Novochemy [NC-30797]
      8 Alfa Aesar A14480
      Corrosive SynQuest 2221-1-10
      Danger Alfa Aesar A14480
      Danger Biosynth W-106559
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A14480
      GHS02; GHS07; GHS09 Novochemy [NC-30797]
      GHS05; GHS07 Biosynth W-106559
      H302; H312; H314; H332 Biosynth W-106559
      H314 Alfa Aesar A14480
      H332; H403 Novochemy [NC-30797]
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A14480
      P280; P305+P351+P338; P310 Biosynth W-106559
      P305+P351+P338; P376; P270 Novochemy [NC-30797]
      STENCH Matrix Scientific 004628
      Warning Novochemy [NC-30797]
      Xn Novochemy [NC-30797]
  • Gas Chromatography
    • Retention Index (Kovats):

      897 (estimated with error: 51) NIST Spectra mainlib_231210, replib_118356, replib_189998
    • Retention Index (Linear):

      987 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); CAS no: 3721957; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      966 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 250 C; End time: 60 min; Start time: 4 min; CAS no: 3721957; Active phase: SE-30; Carrier gas: He; Substrate: Supelcoport and Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri
      1885 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>5C/min=>220(1min)=>5C/min=>300C(25min); Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 3721957; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 195.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.8 mmHg at 25°C
Enthalpy of Vaporization: 47.6±6.0 kJ/mol
Flash Point: 83.9±0.0 °C
Index of Refraction: 1.502
Molar Refractivity: 24.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.65
ACD/LogD (pH 5.5): -0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.98
ACD/LogD (pH 7.4): -1.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 9.7±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 83.2±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.592  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -2 deg C
    BP  (exp database):  190 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.946e+004
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81187 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 :   5.65E-007  atm-m3/mole
   Group Method:   1.47E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.008E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -4.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7726
   Biowin2 (Non-Linear Model)     :   0.9029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3425  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0889  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6671
   Biowin6 (MITI Non-Linear Model):   0.7941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7023
 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):  71.9 Pa (0.539 mm Hg)
  Log Koa (Koawin est  ): 6.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E-008 
       Octanol/air (Koa) model:  2.49E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.51E-006 
       Mackay model           :  3.34E-006 
       Octanol/air (Koa) model:  1.99E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3233 E-12 cm3/molecule-sec
      Half-Life =     4.604 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    55.245 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.42E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.26
      Log Koc:  0.629 

 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: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3986  hours   (166.1 days)
    Half-Life from Model Lake : 4.357E+004  hours   (1815 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.96            110          1000       
   Water     31.2            208          1000       
   Soil      65.8            416          1000       
   Sediment  0.0652          1.87e+003    0          
     Persistence Time: 342 hr




                    

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