ChemSpider 2D Image | Prenderol | C7H16O2

Prenderol

  • Molecular FormulaC7H16O2
  • Average mass132.201 Da
  • Monoisotopic mass132.115036 Da
  • ChemSpider ID7983

More details:






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

1,3-Propanediol, 2,2-diethyl- [ACD/Index Name]
115-76-4 [RN]
2,2-Diethyl-1,3-propandiol [German] [ACD/IUPAC Name]
2,2-Diethyl-1,3-propanediol [ACD/IUPAC Name]
2,2-Diéthyl-1,3-propanediol [French] [ACD/IUPAC Name]
2,2-diethylpropane-1,3-diol
2,2-Diethylpropanediol
2,2-Diethylpropanediol-1,3
204-103-3 [EINECS]
3,3-Bis(hydroxymethyl)pentane
More...

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

AI3-05584 [DBID]
BRN 1697711 [DBID]
D100005_ALDRICH [DBID]
MC 1415 [DBID]
NSC 12211 [DBID]
NSC12211 [DBID]
NSC169507 [DBID]
PubChem Substance ID 24893312 [DBID]
UNII:A40PF8120T [DBID]
ZINC00404360 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 240.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 55.5±6.0 kJ/mol
Flash Point: 101.1±13.0 °C
Index of Refraction: 1.452
Molar Refractivity: 37.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.72
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 2.12
ACD/KOC (pH 5.5): 59.56
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 2.12
ACD/KOC (pH 7.4): 59.56
Polar Surface Area: 40 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 139.1±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00164  (Modified Grain method)
    MP  (exp database):  61.5 deg C
    BP  (exp database):  240.5 deg C
    Subcooled liquid VP: 0.00359 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):  9487
       log Kow used: 1.14 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2e+005 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6031e+005 mg/L
    Wat Sol (Exper. database match) =  200000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-007  atm-m3/mole
   Group Method:   3.79E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.007E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -4.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8181
   Biowin2 (Non-Linear Model)     :   0.8381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0148  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7625  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9072
   Biowin6 (MITI Non-Linear Model):   0.9465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7122
 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):  0.479 Pa (0.00359 mm Hg)
  Log Koa (Koawin est  ): 5.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27E-006 
       Octanol/air (Koa) model:  1.54E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000226 
       Mackay model           :  0.000501 
       Octanol/air (Koa) model:  1.23E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9539 E-12 cm3/molecule-sec
      Half-Life =     0.976 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.717 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000364 (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 = 0.181 (BCF = 1.519)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.39E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1250  hours   (52.09 days)
    Half-Life from Model Lake : 1.373E+004  hours   (572.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.03            23.4         1000       
   Water     40.8            360          1000       
   Soil      57.1            720          1000       
   Sediment  0.0844          3.24e+003    0          
     Persistence Time: 393 hr




                    

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