ChemSpider 2D Image | verrucarin E | C7H9NO2

verrucarin E

  • Molecular FormulaC7H9NO2
  • Average mass139.152 Da
  • Monoisotopic mass139.063324 Da
  • ChemSpider ID90593

More details:

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

1-(4-(Hydroxymethyl)-1H-pyrrol-3-yl)ethanone
1-[4-(Hydroxymethyl)-1H-pyrrol-3-yl]ethanon [German] [ACD/IUPAC Name]
1-[4-(Hydroxymethyl)-1H-pyrrol-3-yl]ethanone [ACD/IUPAC Name]
1-[4-(Hydroxyméthyl)-1H-pyrrol-3-yl]éthanone [French] [ACD/IUPAC Name]
24445-13-4 [RN]
4-Acetyl-3-hydroxymethylpyrrole
Ethanone, 1-[4-(hydroxymethyl)-1H-pyrrol-3-yl]- [ACD/Index Name]
verrucarin E
1-(4-methylol-1H-pyrrol-3-yl)ethanone
1-[4-(HYDROXYMETHYL)-1H-PYRROL-3-YL]ETHAN-1-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

M8M1G6524E [DBID]
NCI60_002213 [DBID]
NSC 270675 [DBID]
NSC270675 [DBID]
UNII:M8M1G6524E [DBID]
UNII-M8M1G6524E [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 339.0±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 158.8±25.1 °C
Index of Refraction: 1.571
Molar Refractivity: 37.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.99
ACD/LogD (pH 5.5): -0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.79
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.79
Polar Surface Area: 53 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 113.1±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) =  -0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.94E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000221 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):  1.707e+005
       log Kow used: -0.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.67E-013  atm-m3/mole
   Group Method:   1.38E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.444E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.36  (KowWin est)
  Log Kaw used:  -10.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8469
   Biowin2 (Non-Linear Model)     :   0.8452
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0291  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7542  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5382
   Biowin6 (MITI Non-Linear Model):   0.6180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2992
 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):  0.0295 Pa (0.000221 mm Hg)
  Log Koa (Koawin est  ): 10.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000102 
       Octanol/air (Koa) model:  0.00393 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00366 
       Mackay model           :  0.00808 
       Octanol/air (Koa) model:  0.239 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.5110 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00587 (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]:
    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: -0.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.005E+009  hours   (2.085E+008 days)
    Half-Life from Model Lake :  5.46E+010  hours   (2.275E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.26e-006       1.26         1000       
   Water     38.8            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

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