InChI=1/C8H11NO2/c1-2-3-6-9-7(10)4-5-8(9)11/h4-5H,2-3,6H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	209471
Empirical Formula:	C₈H₁₁NO₂
Molecular Weight:	153.1784
Nominal Mass:	153 Da
Average Mass:	153.1784 Da
Monoisotopic Mass:	153.078979 Da

Systematic Name:

1-butyl-1H-pyrrole-2,5-dione

SMILES:

O=C1\C=C/C(=O)N1CCCC Copy

InChI:

InChI=1/C8H11NO2/c1-2-3-6-9-7(10)4-5-8(9)11/h4-5H,2-3,6H2,1H3 Copy

InChIKey:

JNPCNDJVEUEFBO-UHFFFAOYAQ

Std. InChI:

InChI=1S/C8H11NO2/c1-2-3-6-9-7(10)4-5-8(9)11/h4-5H,2-3,6H2,1H3 Copy

Std. InChIKey:

JNPCNDJVEUEFBO-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	1.75	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	37.38 Å²
Index of Refraction:	1.504	Molar Refractivity:	40.47 cm³
Molar Volume:	136.6 cm³	Polarizability:	16.04 10^-24cm³
Surface Tension:	40.6 dyne/cm	Density:	1.12 g/cm³
Flash Point:	97.2 °C	Enthalpy of Vaporization:	48.06 kJ/mol
Boiling Point:	243.5 °C at 760 mmHg	Vapour Pressure:	0.0319 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000137 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):  3418
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17864 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.491E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -5.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7830
   Biowin2 (Non-Linear Model)     :   0.9357
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1590  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8958  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4175
   Biowin6 (MITI Non-Linear Model):   0.3701
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3697
 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):  0.0183 Pa (0.000137 mm Hg)
  Log Koa (Koawin est  ): 7.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000164 
       Octanol/air (Koa) model:  6.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0059 
       Mackay model           :  0.013 
       Octanol/air (Koa) model:  0.000537 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6953 E-12 cm3/molecule-sec
      Half-Life =     0.433 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.197 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.79
      Log Koc:  1.670 

 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 = 0.501 (BCF = 3.171)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.23E+004  hours   (929.1 days)
    Half-Life from Model Lake : 2.433E+005  hours   (1.014E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.415           9.75         1000       
   Water     31.8            360          1000       
   Soil      67.7            720          1000       
   Sediment  0.0781          3.24e+003    0          
     Persistence Time: 521 hr

SimBioSys LASSO