ChemSpider 2D Image | UF4900000 | C3H5IO2

UF4900000

  • Molecular FormulaC3H5IO2
  • Average mass199.975 Da
  • Monoisotopic mass199.933411 Da
  • ChemSpider ID8524

More details:

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

141-76-4 [RN]
205-499-0 [EINECS]
3-Iodopropanoic acid [ACD/IUPAC Name]
3-iodopropionic acid
3-Iodpropansäure [German] [ACD/IUPAC Name]
Acide 3-iodopropanoïque [French] [ACD/IUPAC Name]
ethylacetaat [Dutch]
MFCD00002765 [MDL number]
Propanoic acid, 3-iodo- [ACD/Index Name]
UF4900000
More...

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

AI3-21060 [DBID]
BRN 1699514 [DBID]
I10457_ALDRICH [DBID]
NSC 2124 [DBID]
NSC2124 [DBID]

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

Density: 2.2±0.1 g/cm3
Boiling Point: 259.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 54.8±6.0 kJ/mol
Flash Point: 110.9±22.6 °C
Index of Refraction: 1.581
Molar Refractivity: 30.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): -0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.45
ACD/LogD (pH 7.4): -1.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 91.5±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.013  (Modified Grain method)
    MP  (exp database):  81.5 deg C
    Subcooled liquid VP: 0.0449 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):  7851
       log Kow used: 1.34 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7.43e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37984 mg/L
    Wat Sol (Exper. database match) =  74300.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-008  atm-m3/mole
   Group Method:   7.22E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.357E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -5.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7250
   Biowin2 (Non-Linear Model)     :   0.6926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1219  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9448  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3972
   Biowin6 (MITI Non-Linear Model):   0.2220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0748
 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):  5.99 Pa (0.0449 mm Hg)
  Log Koa (Koawin est  ): 6.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.01E-007 
       Octanol/air (Koa) model:  2.42E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.81E-005 
       Mackay model           :  4.01E-005 
       Octanol/air (Koa) model:  0.000194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4511 E-12 cm3/molecule-sec
      Half-Life =     7.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    88.451 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.91E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.214
      Log Koc:  0.345 

 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: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.147E+005  hours   (4778 days)
    Half-Life from Model Lake : 1.251E+006  hours   (5.213E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.152           177          1000       
   Water     31.3            360          1000       
   Soil      68.5            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 626 hr

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