InChI=1/C5H12O4/c6-2-1-4(8)5(9)3-7/h4-9H,1-3H2

Inherent Properties, Identifiers and References

ChemSpider ID:	218353
Empirical Formula:	C₅H₁₂O₄
Molecular Weight:	136.1464
Nominal Mass:	136 Da
Average Mass:	136.1464 Da
Monoisotopic Mass:	136.073559 Da

Systematic Name:

2-deoxypentitol

SMILES:

OCCC(O)C(O)CO Copy

InChI:

InChI=1/C5H12O4/c6-2-1-4(8)5(9)3-7/h4-9H,1-3H2 Copy

InChIKey:

ZDAWZDFBPUUDAY-UHFFFAOYAT

Std. InChI:

InChI=1S/C5H12O4/c6-2-1-4(8)5(9)3-7/h4-9H,1-3H2 Copy

Std. InChIKey:

ZDAWZDFBPUUDAY-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	-2.84	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	4	#H bond donors:	4
#Freely Rotating Bonds:	8	Polar Surface Area:	36.92 Å²
Index of Refraction:	1.526	Molar Refractivity:	31.27 cm³
Molar Volume:	101.8 cm³	Polarizability:	12.39 10^-24cm³
Surface Tension:	68.2 dyne/cm	Density:	1.336 g/cm³
Flash Point:	214.3 °C	Enthalpy of Vaporization:	75.91 kJ/mol
Boiling Point:	405.3 °C at 760 mmHg	Vapour Pressure:	2.95E-08 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.89E-006  (Modified Grain method)
    Subcooled liquid VP: 2.13E-005 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):  1e+006
       log Kow used: -2.21 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-010  atm-m3/mole
   Group Method:   5.73E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.234E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.21  (KowWin est)
  Log Kaw used:  -7.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3176
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5382  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1691  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9986
   Biowin6 (MITI Non-Linear Model):   0.9759
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1134
 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):  0.00284 Pa (2.13E-005 mm Hg)
  Log Koa (Koawin est  ): 5.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  9.06E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0368 
       Mackay model           :  0.0779 
       Octanol/air (Koa) model:  7.25E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5600 E-12 cm3/molecule-sec
      Half-Life =     0.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.200 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0573 (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: -2.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.67E+006  hours   (6.96E+004 days)
    Half-Life from Model Lake : 1.822E+007  hours   (7.592E+005 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       0.0148          8.4          1000       
   Water     34.5            208          1000       
   Soil      65.4            416          1000       
   Sediment  0.0598          1.87e+003    0          
     Persistence Time: 385 hr

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