ChemSpider 2D Image | 5-Hydroxypentanal | C5H10O2

5-Hydroxypentanal

  • Molecular FormulaC5H10O2
  • Average mass102.132 Da
  • Monoisotopic mass102.068077 Da
  • ChemSpider ID19032

More details:






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

224-165-5 [EINECS]
4221-03-8 [RN]
5-Hydroxypentanal [ACD/IUPAC Name]
5-Hydroxypentanal [German] [ACD/IUPAC Name]
5-Hydroxypentanal [French] [ACD/IUPAC Name]
MFCD00044411 [MDL number]
Pentanal, 5-hydroxy- [ACD/Index Name]
5-hydroxy-pentanal
5-hydroxyvaleraldehyde
6-Phenoxynicotinonitrile [ACD/IUPAC Name]
More...

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

AC1L2FRN [DBID]
AGN-PC-0JKF55 [DBID]
AI3-19935 [DBID]
CCRIS 4693 [DBID]
CTK1D6453 [DBID]
GAQ [DBID]
NSC 62080 [DBID]
NSC62080 [DBID]
SCHEMBL196890 [DBID]
ZINC01690994 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-31220]
    • Safety:

      20/21/22 Novochemy [NC-31220]
      20/21/36/37/39 Novochemy [NC-31220]
      GHS07; GHS09 Novochemy [NC-31220]
      H332; H403 Novochemy [NC-31220]
      P305+P351+P338; P376; P270 Novochemy [NC-31220]
      R52/53 Novochemy [NC-31220]
      Warning Novochemy [NC-31220]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 187.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.8 mmHg at 25°C
Enthalpy of Vaporization: 49.3±6.0 kJ/mol
Flash Point: 72.0±15.2 °C
Index of Refraction: 1.422
Molar Refractivity: 26.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.60
ACD/LogD (pH 5.5): -0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.57
ACD/LogD (pH 7.4): -0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.57
Polar Surface Area: 37 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 105.9±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) =  -0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.124  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.082e+005
       log Kow used: -0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5742e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-009  atm-m3/mole
   Group Method:   1.94E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.279E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.16  (KowWin est)
  Log Kaw used:  -6.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1423
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1558  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0265  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1785
   Biowin6 (MITI Non-Linear Model):   0.9936
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1954
 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):  14.8 Pa (0.111 mm Hg)
  Log Koa (Koawin est  ): 6.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-007 
       Octanol/air (Koa) model:  7.16E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-006 
       Mackay model           :  1.62E-005 
       Octanol/air (Koa) model:  5.73E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.6759 E-12 cm3/molecule-sec
      Half-Life =     0.338 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.052 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.18E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  3.05E+005  hours   (1.271E+004 days)
    Half-Life from Model Lake : 3.327E+006  hours   (1.386E+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       0.0436          8.1          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0718          3.24e+003    0          
     Persistence Time: 565 hr




                    

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