ChemSpider 2D Image | HA6125000 | C4H4IN3O

HA6125000

  • Molecular FormulaC4H4IN3O
  • Average mass236.999 Da
  • Monoisotopic mass236.939896 Da
  • ChemSpider ID13643

More details:

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

1122-44-7 [RN]
2(1H)-Pyrimidinone, 4-amino-5-iodo- [ACD/Index Name]
2-pyrimidinol, 4-amino-5-iodo-
4-Amino-2-hydroxy-5-iodopyrimidine
4-Amino-5-iod-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
4-Amino-5-iodo-2(1H)-pyrimidinone [ACD/IUPAC Name]
4-Amino-5-iodo-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4-Amino-5-iodopyrimidin-2(1H)-one
4-Amino-5-iodopyrimidin-2-ol
5-Iodocytosine
More...

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

AG-690/12885355 [DBID]
CCRIS 4693 [DBID]
I6875_SIGMA [DBID]

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

Density: 2.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.852
Molar Refractivity: 40.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.87
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.80
ACD/LogD (pH 7.4): -0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.82
Polar Surface Area: 67 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 82.6±7.0 dyne/cm
Molar Volume: 89.3±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) =  -0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000164 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):  5034
       log Kow used: -0.66 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  950 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  950.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.788E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.66  (KowWin est)
  Log Kaw used:  -6.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7885
   Biowin2 (Non-Linear Model)     :   0.6799
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6999  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5491  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0528
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0528
 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):  0.0219 Pa (0.000164 mm Hg)
  Log Koa (Koawin est  ): 6.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000137 
       Octanol/air (Koa) model:  3.28E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00493 
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  2.62E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.2360 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.749 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.159250 E-17 cm3/molecule-sec
      Half-Life =     7.196 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00789 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  405
      Log Koc:  2.607 

 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: -0.66 (estimated)

 Volatilization from Water:
    Henry LC:  4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.253E+005  hours   (9389 days)
    Half-Life from Model Lake : 2.458E+006  hours   (1.024E+005 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       0.0515          7.19         1000       
   Water     47              900          1000       
   Soil      52.8            1.8e+003     1000       
   Sediment  0.0904          8.1e+003     0          
     Persistence Time: 917 hr

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