ChemSpider 2D Image | Manzacidine A | C12H14BrN3O4

Manzacidine A

  • Molecular FormulaC12H14BrN3O4
  • Average mass344.161 Da
  • Monoisotopic mass343.016754 Da
  • ChemSpider ID156042

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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Natural Product Updates

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

(4S,6R)-6-({[(4-Brom-1H-pyrrol-2-yl)carbonyl]oxy}methyl)-6-methyl-1,4,5,6-tetrahydro-4-pyrimidincarbonsäure [German] [ACD/IUPAC Name]
(4S,6R)-6-({[(4-Bromo-1H-pyrrol-2-yl)carbonyl]oxy}methyl)-6-methyl-1,4,5,6-tetrahydro-4-pyrimidinecarboxylic acid [ACD/IUPAC Name]
(4S,6R)-6-({[(4-Bromo-1H-pyrrol-2-yl)carbonyl]oxy}methyl)-6-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid
4-Pyrimidinecarboxylic acid, 6-[[[(4-bromo-1H-pyrrol-2-yl)carbonyl]oxy]methyl]-1,4,5,6-tetrahydro-6-methyl-, (4S,6R)- [ACD/Index Name]
Acide (4S,6R)-6-({[(4-bromo-1H-pyrrol-2-yl)carbonyl]oxy}méthyl)-6-méthyl-1,4,5,6-tétrahydro-4-pyrimidinecarboxylique [French] [ACD/IUPAC Name]
Manzacidine A
(4S,6R)-6-[(4-BROMO1H-PYRROLE-2-CARBONYL)OXYMETHYL]-6-METHYL-4,5-DIHYDRO-1H-PYRIMIDINE-4-CARBOXYLIC ACID
134029-41-7 [RN]
manzacidin A

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

Density: 1.7±0.1 g/cm3
Boiling Point: 629.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.8±3.0 kJ/mol
Flash Point: 334.2±31.5 °C
Index of Refraction: 1.666
Molar Refractivity: 73.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): -1.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 61.0±7.0 dyne/cm
Molar Volume: 198.4±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) =  0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-011  (Modified Grain method)
    Subcooled liquid VP: 3.86E-009 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):  8550
       log Kow used: 0.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5426e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.340E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.34  (KowWin est)
  Log Kaw used:  -14.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5363
   Biowin2 (Non-Linear Model)     :   0.3642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5953  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5584
   Biowin6 (MITI Non-Linear Model):   0.2207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5749
 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):  5.15E-007 Pa (3.86E-009 mm Hg)
  Log Koa (Koawin est  ): 15.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.83 
       Octanol/air (Koa) model:  248 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.1549 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  204.2
      Log Koc:  2.310 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.249E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.759  years  
  Kb Half-Life at pH 7:      17.587  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.049E+013  hours   (8.539E+011 days)
    Half-Life from Model Lake : 2.236E+014  hours   (9.315E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       2.54e-007       2.35         1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 992 hr

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