ChemSpider 2D Image | 5-[Butyl(nitroso)amino]dihydro-2(3H)-furanone | C8H14N2O3

5-[Butyl(nitroso)amino]dihydro-2(3H)-furanone

  • Molecular FormulaC8H14N2O3
  • Average mass186.208 Da
  • Monoisotopic mass186.100449 Da
  • ChemSpider ID46878

More details:

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

2(3H)-Furanone, 5-(butylnitrosoamino)dihydro- [ACD/Index Name]
4-(N-Butylnitrosamino)-4-hydroxybutyric acid lactone
5-[Butyl(nitroso)amino]dihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
5-[Butyl(nitroso)amino]dihydro-2(3H)-furanone [ACD/IUPAC Name]
5-[Butyl(nitroso)amino]dihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
73487-24-8 [RN]
2(3H)-Furanone, dihydro-5-(butylnitrosoamino)-
5-[BUTYL(NITROSO)AMINO]OXOLAN-2-ONE
BBAL
N-n-Butyl-N-4-(1,4-butyrolactone)nitrosamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A85VHZ3HI0 [DBID]
UNII:A85VHZ3HI0 [DBID]
CCRIS 109 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 394.8±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 192.6±24.8 °C
Index of Refraction: 1.543
Molar Refractivity: 46.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.46
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.35
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.35
Polar Surface Area: 59 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 45.3±7.0 dyne/cm
Molar Volume: 148.5±7.0 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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.38E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000194 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):  1062
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29982 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.241E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -5.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4170
   Biowin2 (Non-Linear Model)     :   0.9539
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8411  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0956  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4979
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4880
 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):  0.0259 Pa (0.000194 mm Hg)
  Log Koa (Koawin est  ): 7.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000116 
       Octanol/air (Koa) model:  4.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00417 
       Mackay model           :  0.00919 
       Octanol/air (Koa) model:  0.000334 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.2697 E-12 cm3/molecule-sec
      Half-Life =     0.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.444 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00668 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  252.6
      Log Koc:  2.402 

 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 = 0.819 (BCF = 6.586)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5964  hours   (248.5 days)
    Half-Life from Model Lake : 6.517E+004  hours   (2716 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.573           6.89         1000       
   Water     30.2            360          1000       
   Soil      69.2            720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 458 hr

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