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ChemSpider 2D Image | Water | H2O

Water

  • Molecular FormulaH2O
  • Average mass18.015 Da
  • Monoisotopic mass18.010565 Da
  • ChemSpider ID937

More details:






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

Water [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
231-791-2 [EINECS]
7732-18-5 [RN]
agua [Spanish]
aqua [Latin]
DHMO
Dihydrogen Monoxide
eau [French]
MFCD00011332 [MDL number]
MFCD00167447 [MDL number]
More...

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

059QF0KO0R [DBID]
CHEBI:15377 [DBID]
00612_FLUKA [DBID]
14211_FLUKA [DBID]
17749_FLUKA [DBID]
195294_ALDRICH [DBID]
2107_SIGMA [DBID]
270733_ALDRICH [DBID]
320072_SIAL [DBID]
329886_ALDRICH [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      341 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 7732185; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      317 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.26 m; Column type: Packed; Start T: 130 C; CAS no: 7732185; Active phase: Apiezon L; Substrate: Teflon-Haloport; Data type: Kovats RI; Authors: Landault, C.; Guiochon, G., Separation des amines par chromatographie gaz-liquide en utilisant le teflon comme support, J. Chromatogr., 13, 1964, 327-336.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      319 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 7732185; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      327 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 7732185; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Korolenko, L.I.; Khralenkova, N.B., Desorption with solvent vapor as a method of sample preparation in the sorption preconcentration of organic-compounds from the air of a working area and from industrial-waste gases, J. Appl. Chem. USSR (Engl. Transl.), 50(10), 1995, 937-944.) NIST Spectra nist ri
      1039 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 7732185; Active phase: Polyethylene Glycol; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Korolenko, L.I.; Khralenkova, N.B., Desorption with solvent vapor as a method of sample preparation in the sorption preconcentration of organic-compounds from the air of a working area and from industrial-waste gases, J. Appl. Chem. USSR (Engl. Transl.), 50(10), 1995, 937-944.) NIST Spectra nist ri
    • Retention Index (Linear):

      1066 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 7732185; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 100.0±9.0 °C at 760 mmHg
Vapour Pressure: 24.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.7±0.0 kJ/mol
Flash Point:
Index of Refraction: 1.329
Molar Refractivity: 3.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.38
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 0 Å2
Polarizability: 1.5±0.5 10-24cm3
Surface Tension: 72.3±3.0 dyne/cm
Molar Volume: 18.0±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) =  -1.38
    Log Kow (Exper. database match) =  -1.38
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  40.7  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  3.81 deg C
    BP  (exp database):  101.42 deg C
    VP  (exp database):  2.06E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.38 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.82e+005 mg/L (24 deg C)
        Exper. Ref:  DEAN,JA (1985)
     Water Sol (Exper. database match) =  3740 mg/L (21 deg C)
        Exper. Ref:  VANABLE,CS & FUWA,T (1922)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31979 mg/L
    Wat Sol (Exper. database match) =  482000.00
       Exper. Ref:  DEAN,JA (1985)
    Wat Sol (Exper. database match) =  3740.00
       Exper. Ref:  VANABLE,CS & FUWA,T (1922)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.41E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.650E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.38  (exp database)
  Log Kaw used:  -6.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7390
   Biowin2 (Non-Linear Model)     :   0.9401
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1594  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8217  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6585
   Biowin6 (MITI Non-Linear Model):   0.8814
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.75E+003 Pa (20.6 mm Hg)
  Log Koa (Koawin est  ): 5.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-009 
       Octanol/air (Koa) model:  2.98E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.95E-008 
       Mackay model           :  8.74E-008 
       Octanol/air (Koa) model:  2.38E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.34E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.3
      Log Koc:  1.155 

 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: -1.38 (expkow database)

 Volatilization from Water:
    Henry LC:  8.41E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.722E+004  hours   (2801 days)
    Half-Life from Model Lake : 6.722E+004  hours   (2801 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       0.196           1e+005       1000       
   Water     39.1            360          1000       
   Soil      60.6            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 572 hr




                    

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