Found 166464 results

Search term: DATA_SOURCE in ('NIST')
ChemSpider 2D Image | Cytosine | C4H5N3O

Cytosine

  • Molecular FormulaC4H5N3O
  • Average mass111.102 Da
  • Monoisotopic mass111.043259 Da
  • ChemSpider ID577

More details:

Featured data source
The Merck Index Online

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

2(1H)-Pyrimidinone, 6-amino- [ACD/Index Name]
200-749-5 [EINECS]
2637 [Beilstein]
4-amino-2-hydroxypyrimidine
4-aminopyrimidin-2(1H)-one
4-Aminopyrimidin-2-(1H)-one
6-Amino-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
6-Amino-2(1H)-pyrimidinone [ACD/IUPAC Name]
6-Amino-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
6-Aminopyrimidin-2(1H)-on [German]
More...

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

8J337D1HZY [DBID]
CHEBI:16040 [DBID]
MFCD00006034 [DBID]
30430_FLUKA [DBID]
AI3-52281 [DBID]
AIDS023066 [DBID]
AIDS-023066 [DBID]
bmse000180 [DBID]
BR-77374 [DBID]
C00380 [DBID]
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.689
Molar Refractivity: 27.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.29
ACD/LogD (pH 5.5): -1.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.47
ACD/LogD (pH 7.4): -1.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.62
Polar Surface Area: 67 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 69.2±7.0 dyne/cm
Molar Volume: 71.5±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) =  -1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00109  (Modified Grain method)
    Subcooled liquid VP: 0.00474 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):  9.663e+004
       log Kow used: -1.48 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.649E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.48  (KowWin est)
  Log Kaw used:  -5.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8485
   Biowin2 (Non-Linear Model)     :   0.9270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9781  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7307  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4335
   Biowin6 (MITI Non-Linear Model):   0.2559
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9793
 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):  0.632 Pa (0.00474 mm Hg)
  Log Koa (Koawin est  ): 4.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.75E-006 
       Octanol/air (Koa) model:  6.25E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000171 
       Mackay model           :  0.00038 
       Octanol/air (Koa) model:  5E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.2240 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.324 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  245
      Log Koc:  2.389 

 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: -1.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.941E+004  hours   (808.6 days)
    Half-Life from Model Lake : 2.118E+005  hours   (8825 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       0.314           3.9          1000       
   Water     44.2            360          1000       
   Soil      55.4            720          1000       
   Sediment  0.0808          3.24e+003    0          
     Persistence Time: 414 hr

Click to predict properties on the Chemicalize site


Advertisement