ChemSpider 2D Image | 1,1,4-Butanetriol | C4H10O3

1,1,4-Butanetriol

  • Molecular FormulaC4H10O3
  • Average mass106.120 Da
  • Monoisotopic mass106.062996 Da
  • ChemSpider ID9990485

More details:






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

1,1,4-Butanetriol [ACD/Index Name] [ACD/IUPAC Name]
1,1,4-Butanetriol [French] [ACD/Index Name] [ACD/IUPAC Name]
1,1,4-Butantriol [German] [ACD/IUPAC Name]
44603-18-1 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 204.0±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.2±6.0 kJ/mol
Flash Point: 95.3±16.4 °C
Index of Refraction: 1.487
Molar Refractivity: 25.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -2.33
ACD/LogD (pH 5.5): -1.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.25
ACD/LogD (pH 7.4): -1.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.25
Polar Surface Area: 61 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 87.5±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) =  -0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00179  (Modified Grain method)
    Subcooled liquid VP: 0.00192 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):  6.026e+005
       log Kow used: -0.86 (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 :   8.42E-009  atm-m3/mole
   Group Method:   6.58E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.148E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.86  (KowWin est)
  Log Kaw used:  -6.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1732
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4446  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0830  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9774
   Biowin6 (MITI Non-Linear Model):   0.9750
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1465
 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):  0.256 Pa (0.00192 mm Hg)
  Log Koa (Koawin est  ): 5.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-005 
       Octanol/air (Koa) model:  9.84E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000423 
       Mackay model           :  0.000937 
       Octanol/air (Koa) model:  7.87E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.4979 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00068 (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: -0.86 (estimated)

 Volatilization from Water:
    Henry LC:  8.42E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.163E+004  hours   (2985 days)
    Half-Life from Model Lake : 7.815E+005  hours   (3.256E+004 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       0.242           7.03         1000       
   Water     36              208          1000       
   Soil      63.7            416          1000       
   Sediment  0.0624          1.87e+003    0          
     Persistence Time: 347 hr




                    

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