ChemSpider 2D Image | MFCD00128132 | C7H16O3

MFCD00128132

  • Molecular FormulaC7H16O3
  • Average mass148.200 Da
  • Monoisotopic mass148.109940 Da
  • ChemSpider ID231027

More details:

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

1,2-Propanediol, 3-butoxy- [ACD/Index Name]
1-BUTYLGLYCERIN
210-851-1 [EINECS]
3-Butoxy-1,2-propandiol [German] [ACD/IUPAC Name]
3-Butoxy-1,2-propanediol [ACD/IUPAC Name]
3-Butoxy-1,2-propanediol [French] [ACD/IUPAC Name]
3-butoxypropane-1,2-diol
624-52-2 [RN]
MFCD00128132
"1,2-PROPANEDIOL, 3-BUTOXY-"|"3-BUTOXYPROPANE-1,2-DIOL"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8834DFG5HH [DBID]
UNII:8834DFG5HH [DBID]
AIDS017577 [DBID]
AIDS-017577 [DBID]
NSC97205 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 270.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 59.0±6.0 kJ/mol
Flash Point: 117.2±21.8 °C
Index of Refraction: 1.451
Molar Refractivity: 39.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.30
ACD/LogD (pH 5.5): 0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.85
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.85
Polar Surface Area: 50 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 145.8±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) =  0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00139  (Modified Grain method)
    Subcooled liquid VP: 0.00153 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):  4.071e+004
       log Kow used: 0.33 (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 :   4.75E-009  atm-m3/mole
   Group Method:   5.60E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.658E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.33  (KowWin est)
  Log Kaw used:  -6.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7555
   Biowin2 (Non-Linear Model)     :   0.8255
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4813  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1521  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7918
   Biowin6 (MITI Non-Linear Model):   0.9016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4112
 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):  0.204 Pa (0.00153 mm Hg)
  Log Koa (Koawin est  ): 7.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E-005 
       Octanol/air (Koa) model:  2.7E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000531 
       Mackay model           :  0.00118 
       Octanol/air (Koa) model:  0.000216 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9260 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.783 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000853 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.501E+005  hours   (6252 days)
    Half-Life from Model Lake : 1.637E+006  hours   (6.821E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.148           7.57         1000       
   Water     34.5            208          1000       
   Soil      65.2            416          1000       
   Sediment  0.0609          1.87e+003    0          
     Persistence Time: 366 hr

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