ChemSpider 2D Image | 1-(8-Chloro-7-methyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-1-deoxy-5-O-phosphono-D-ribitol | C16H18ClN4O9P

1-(8-Chloro-7-methyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-1-deoxy-5-O-phosphono-D-ribitol

  • Molecular FormulaC16H18ClN4O9P
  • Average mass476.762 Da
  • Monoisotopic mass476.049988 Da
  • ChemSpider ID168769
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

1-(8-Chlor-7-methyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-1-desoxy-5-O-phosphono-D-ribitol [German] [ACD/IUPAC Name]
1-(8-Chloro-7-methyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-1-deoxy-5-O-phosphono-D-ribitol [ACD/IUPAC Name]
1-(8-Chloro-7-méthyl-2,4-dioxo-3,4-dihydrobenzo[g]ptéridin-10(2H)-yl)-1-désoxy-5-O-phosphono-D-ribitol [French] [ACD/IUPAC Name]
D-Ribitol, 1-(8-chloro-3,4-dihydro-7-methyl-2,4-dioxobenzo[g]pteridin-10(2H)-yl)-1-deoxy-, 5-(dihydrogen phosphate) [ACD/Index Name]
[(2R,3S,4S)-5-{8-CHLORO-7-METHYL-2,4-DIOXO-3H-BENZO[G]PTERIDIN-10-YL}-2,3,4-TRIHYDROXYPENTYL]OXYPHOSPHONIC ACID
{[(2R,3S,4S)-5-{8-CHLORO-7-METHYL-2,4-DIOXO-2H,3H,4H,10H-BENZO[G]PTERIDIN-10-YL}-2,3,4-TRIHYDROXYPENTYL]OXY}PHOSPHONIC ACID
73358-82-4 [RN]
8-Chloro-fmn
Riboflavin 5'-(dihydrogen phosphate), 8-chloro-8-demethyl-

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

Density: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.773
Molar Refractivity: 101.2±0.5 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -2.06
ACD/LogD (pH 5.5): -5.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 211 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 95.4±7.0 dyne/cm
Molar Volume: 243.0±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) =  -1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-011 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):  1122
       log Kow used: -1.59 (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:
       Imides
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.152E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.59  (KowWin est)
  Log Kaw used:  -26.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8854
   Biowin2 (Non-Linear Model)     :   0.0944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4523  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4476  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2621
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5475
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 24.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  1.42E+012 
   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 = 200.9481 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.927895 E-17 cm3/molecule-sec
      Half-Life =     1.235 Days (at 7E11 mol/cm3)
      Half-Life =     29.641 Hrs
   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    :  2.231E+006
      Log Koc:  6.348 

 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: -1.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.173E+025  hours   (4.887E+023 days)
    Half-Life from Model Lake : 1.279E+026  hours   (5.331E+024 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       1.51e-017       1.22         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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