InChI=1/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4-,5-,6+,7?/m1/s1

Inherent Properties, Identifiers and References

ChemSpider ID:	5422905
Empirical Formula:	C₇H₁₆O₇
Molecular Weight:	212.1977
Nominal Mass:	212 Da
Average Mass:	212.1977 Da
Monoisotopic Mass:	212.089603 Da

Systematic Name:

(4xi)-D-altro-heptitol

SMILES:

O[C@@H]([C@@H](O)C(O)[C@@H](O)[C@H](O)CO)CO Copy

InChI:

InChI=1/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4-,5-,6+,7?/m1/s1 Copy

InChIKey:

OXQKEKGBFMQTML-QTSLKERKBO

Std. InChI:

InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4-,5-,6+,7?/m1/s1 Copy

Std. InChIKey:

OXQKEKGBFMQTML-QTSLKERKSA-N

Patents

Articles

Identifiers

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	-5.69	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	-5.69	ACD/LogD (pH 7.4):	-5.69
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	1
#H bond acceptors:	7	#H bond donors:	7
#Freely Rotating Bonds:	13	Polar Surface Area:	64.61 Å²
Index of Refraction:	1.617	Molar Refractivity:	45.01 cm³
Molar Volume:	128.5 cm³	Polarizability:	17.84 10^-24cm³
Surface Tension:	108.4 dyne/cm	Density:	1.651 g/cm³
Flash Point:	319.1 °C	Enthalpy of Vaporization:	106.09 kJ/mol
Boiling Point:	625.1 °C at 760 mmHg	Vapour Pressure:	3.03E-18 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.33E-011  (Modified Grain method)
    MP  (exp database):  188 deg C
    Subcooled liquid VP: 2.71E-009 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: -3.46 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.46e+004 mg/L (18 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  64600.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-014  atm-m3/mole
   Group Method:   7.92E-034  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.488E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.46  (KowWin est)
  Log Kaw used:  -11.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.7576
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.8500  (days        )
   Biowin4 (Primary Survey Model) :   4.4477  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0543
   Biowin6 (MITI Non-Linear Model):   0.9779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9882
 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):  3.61E-007 Pa (2.71E-009 mm Hg)
  Log Koa (Koawin est  ): 8.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3 
       Octanol/air (Koa) model:  5.92E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.00471 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.3847 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.126 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.35
      Log Koc:  1.015 

 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: -3.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.423E+010  hours   (1.01E+009 days)
    Half-Life from Model Lake : 2.643E+011  hours   (1.101E+010 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       0.00263         4.25         1000       
   Water     26.8            55.9         1000       
   Soil      73.2            112          1000       
   Sediment  0.0344          503          0          
     Persistence Time: 123 hr

SimBioSys LASSO