ChemSpider 2D Image | N521PMQ949 | C8H10O3

N521PMQ949

  • Molecular FormulaC8H10O3
  • Average mass154.163 Da
  • Monoisotopic mass154.062988 Da
  • ChemSpider ID4790846
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Butenoic anhydride [ACD/IUPAC Name]
(2E)-2-Butensäureanhydrid [German] [ACD/IUPAC Name]
(2E)-But-2-enoic anhydride
210-807-1 [EINECS]
623-68-7 [RN]
Anhydride (2E)-2-buténoïque [French] [ACD/IUPAC Name]
Crotonic Anhydride
N521PMQ949
"2-BUTENOIC ACID, ANHYDRIDE"
(2E)but-2-enoyl (2E)but-2-enoate
More...

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

130974_ALDRICH [DBID]
HSDB 2815 [DBID]
MFCD00009286 [DBID]
NSC 97397 [DBID]
NSC97397 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 247.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.4±3.0 kJ/mol
Flash Point: 110.6±0.0 °C
Index of Refraction: 1.465
Molar Refractivity: 41.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 3.65
ACD/KOC (pH 5.5): 88.00
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 3.65
ACD/KOC (pH 7.4): 88.00
Polar Surface Area: 43 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 148.4±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) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  161.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.032  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  247 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.108e+004
       log Kow used: 0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30744 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.859E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -3.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6742
   Biowin2 (Non-Linear Model)     :   0.6941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8585  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6253  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2791
   Biowin6 (MITI Non-Linear Model):   0.1453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3828
 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):  4.13 Pa (0.031 mm Hg)
  Log Koa (Koawin est  ): 3.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.26E-007 
       Octanol/air (Koa) model:  2.24E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.62E-005 
       Mackay model           :  5.81E-005 
       Octanol/air (Koa) model:  1.8E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.7520 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  45.0720 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.229 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.848 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    12.090 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 4.21E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.879E+002  L/mol-sec
  Kb Half-Life at pH 8:       1.025  hours  
  Kb Half-Life at pH 7:      10.249  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      31.06  hours   (1.294 days)
    Half-Life from Model Lake :        443  hours   (18.46 days)

 Removal In Wastewater Treatment:
    Total removal:               3.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                1.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.94            5.1          1000       
   Water     45              360          1000       
   Soil      53.9            720          1000       
   Sediment  0.0895          3.24e+003    0          
     Persistence Time: 312 hr




                    

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