ChemSpider 2D Image | 4-Amino-5-[(E)-2-bromovinyl]-1-[(3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2(1H)-pyrimidinone | C12H16BrN3O3

4-Amino-5-[(E)-2-bromovinyl]-1-[(3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2(1H)-pyrimidinone

  • Molecular FormulaC12H16BrN3O3
  • Average mass330.178 Da
  • Monoisotopic mass329.037506 Da
  • ChemSpider ID4943067
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres


More details:






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

2(1H)-Pyrimidinone, 4-amino-5-[(E)-2-bromoethenyl]-1-[(3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]- [ACD/Index Name]
4-Amino-5-[(E)-2-bromovinyl]-1-[(3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2(1H)-pyrimidinone [ACD/IUPAC Name]
4-Amino-5-[(E)-2-bromovinyl]-1-[(3R,4S)-3-hydroxy-4-(hydroxyméthyl)cyclopentyl]-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4-Amino-5-[(E)-2-bromvinyl]-1-[(3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
(1α(E),3β,4α)-(±)-4-Amino-5-(2-bromoethenyl)-1-(3-hydroxy-4-(hydroxymethyl)cyclopentyl)-2(1H)-pyrimidinone
2(1H)-Pyrimidinone, 4-amino-5-(2-bromoethenyl)-1-(3-hydroxy-4-(hydroxymethyl)cyclopentyl)-, (1α(E),3β,4α)-(±)-
4-Amino-5-(2-bromoethenyl)-1-(3-hydroxy-4-(hydroxymethyl)cyclopentyl)-2(1H)-pyrimidinone (1α(E),3β,4α)-(±)-
95313-04-5 [RN]
Carbocyclic 5-(2-bromovinyl)-2'-deoxycytidine
Carbocyclic bvdc

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

Density: 1.8±0.1 g/cm3
Boiling Point: 479.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.7±6.0 kJ/mol
Flash Point: 243.8±31.5 °C
Index of Refraction: 1.701
Molar Refractivity: 71.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.57
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.07
ACD/LogD (pH 7.4): -0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.11
Polar Surface Area: 99 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 66.5±7.0 dyne/cm
Molar Volume: 185.5±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) =  -0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.91E-012  (Modified Grain method)
    Subcooled liquid VP: 4.16E-010 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):  1058
       log Kow used: -0.50 (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:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.46E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.427E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.50  (KowWin est)
  Log Kaw used:  -14.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8616
   Biowin2 (Non-Linear Model)     :   0.0201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8184  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6656  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2936
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1444
 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):  5.55E-008 Pa (4.16E-010 mm Hg)
  Log Koa (Koawin est  ): 14.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  54.1 
       Octanol/air (Koa) model:  29.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.3360 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.727 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.113400 E-17 cm3/molecule-sec
      Half-Life =    10.106 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    :  21.52
      Log Koc:  1.333 

 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: -0.50 (estimated)

 Volatilization from Water:
    Henry LC:  6.46E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.647E+013  hours   (6.862E+011 days)
    Half-Life from Model Lake : 1.797E+014  hours   (7.486E+012 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       4.29e-006       3.41         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr




                    

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