ChemSpider 2D Image | rigidin B | C20H15N3O6

rigidin B

  • Molecular FormulaC20H15N3O6
  • Average mass393.350 Da
  • Monoisotopic mass393.096100 Da
  • ChemSpider ID552827

More details:

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

1H-Pyrrolo[2,3-d]pyrimidine-2,4(3H,7H)-dione, 6-(4-hydroxy-3-methoxybenzoyl)-5-(4-hydroxyphenyl)- [ACD/Index Name]
6-(4-Hydroxy-3-methoxybenzoyl)-5-(4-hydroxyphenyl)-1H-pyrrolo[2,3-d]pyrimidin-2,4(3H,7H)-dion [German] [ACD/IUPAC Name]
6-(4-Hydroxy-3-methoxybenzoyl)-5-(4-hydroxyphenyl)-1H-pyrrolo[2,3-d]pyrimidine-2,4(3H,7H)-dione [ACD/IUPAC Name]
6-(4-Hydroxy-3-méthoxybenzoyl)-5-(4-hydroxyphényl)-1H-pyrrolo[2,3-d]pyrimidine-2,4(3H,7H)-dione [French] [ACD/IUPAC Name]
rigidin B
Rigidine B
6-(4-Hydroxy-3-methoxy-benzoyl)-5-(4-hydroxy-phenyl)-1,7-dihydro-pyrrolo[2,3-d]pyrimidine-2,4-dione

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.683
Molar Refractivity: 100.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 1.17
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.83
ACD/KOC (pH 5.5): 216.05
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.02
ACD/KOC (pH 7.4): 185.68
Polar Surface Area: 141 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 68.4±3.0 dyne/cm
Molar Volume: 263.9±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  746.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  327.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.93E-021  (Modified Grain method)
    Subcooled liquid VP: 1.83E-017 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):  734.4
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  549.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.884E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -25.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9306
   Biowin2 (Non-Linear Model)     :   0.7380
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3621  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4145  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0413
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0361
 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):  2.44E-015 Pa (1.83E-017 mm Hg)
  Log Koa (Koawin est  ): 26.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E+009 
       Octanol/air (Koa) model:  1.06E+014 
   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 = 202.1096 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1644
      Log Koc:  3.216 

 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 = -0.421 (BCF = 0.3794)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.258E+023  hours   (3.024E+022 days)
    Half-Life from Model Lake : 7.917E+024  hours   (3.299E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       2.46e-009       1.27         1000       
   Water     33.8            900          1000       
   Soil      66.1            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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