ChemSpider 2D Image | Emanil | C9H11IN2O5

Emanil

  • Molecular FormulaC9H11IN2O5
  • Average mass354.099 Da
  • Monoisotopic mass353.971252 Da
  • ChemSpider ID10481938
  • defined stereocentres - 2 of 3 defined stereocentres


More details:






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

1-(2-Deoxy-D-erythro-pentofuranosyl)-5-iodo-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
1-(2-Desoxy-D-erythro-pentofuranosyl)-5-iod-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
1-(2-Désoxy-D-érythro-pentofuranosyl)-5-iodo-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-iodopyrimidine-2,4(1H,3H)-dione
1-[(4S,5R)-4-hydroxy-5-(hydroxyméthyl)tétrahydrofuran-2-yl]-5-iodopyrimidine-2,4(1H,3H)-dione
1-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-iodpyrimidin-2,4(1H,3H)-dion
2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-D-erythro-pentofuranosyl)-5-iodo- [ACD/Index Name]
200-207-8 [EINECS]
4-24-00-01235 [Beilstein]
54-42-2 [RN]
More...

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

SKF 14287 [DBID]
AI3-50861 [DBID]
BRN 0030397 [DBID]
CCRIS 2827 [DBID]
I7125_SIAL [DBID]
NSC 39661 [DBID]

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

Density: 2.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.715
Molar Refractivity: 64.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.52
ACD/LogD (pH 5.5): -0.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.96
ACD/LogD (pH 7.4): -0.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.87
Polar Surface Area: 99 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 87.5±5.0 dyne/cm
Molar Volume: 164.9±5.0 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) =  -0.38
    Log Kow (Exper. database match) =  -0.96
       Exper. Ref:  Narurkar,MM & Mitra,AK (1988)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.73E-016  (Modified Grain method)
    MP  (exp database):  263 deg C
    Subcooled liquid VP: 2.72E-013 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):  1893
       log Kow used: -0.96 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2000 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4895e+005 mg/L
    Wat Sol (Exper. database match) =  2000.00
       Exper. Ref:  MERCK INDEX (1996)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.71E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.656E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.96  (exp database)
  Log Kaw used:  -16.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5491
   Biowin2 (Non-Linear Model)     :   0.0387
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7279  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5860  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0951
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7952
 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):  3.63E-011 Pa (2.72E-013 mm Hg)
  Log Koa (Koawin est  ): 15.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27E+004 
       Octanol/air (Koa) model:  678 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.1772 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.883 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.024500 E-17 cm3/molecule-sec
      Half-Life =    46.775 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (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: -0.96 (expkow database)

 Volatilization from Water:
    Henry LC:  9.71E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.135E+015  hours   (4.728E+013 days)
    Half-Life from Model Lake : 1.238E+016  hours   (5.157E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000117        3.75         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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