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Search term: MF = 'C_{27}H_{44}O_{2}'

ChemSpider 2D Image | 25-HYDROXY-7-DEHYDROCHOLESTEROL | C27H44O2

25-HYDROXY-7-DEHYDROCHOLESTEROL

  • Molecular FormulaC27H44O2
  • Average mass400.637 Da
  • Monoisotopic mass400.334137 Da
  • ChemSpider ID8084635
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(3β)-Cholesta-5,7-dien-3,25-diol [German] [ACD/IUPAC Name]
(3β)-Cholesta-5,7-diene-3,25-diol [ACD/IUPAC Name]
(3β)-Cholesta-5,7-diène-3,25-diol [French] [ACD/IUPAC Name]
22145-68-2 [RN]
25-HYDROXY-7-DEHYDROCHOLESTEROL
Cholesta-5,7-diene-3,25-diol, (3β)- [ACD/Index Name]
(3S,9S,10R,13R,14R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
25-Hydroxyprovitamin D3
25-OH-7-DHC
3ß,25-Dihydroxycholesta-5,7-diene
More...

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

9A664165GR [DBID]
UNII:9A664165GR [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 527.0±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 92.2±6.0 kJ/mol
Flash Point: 221.8±22.8 °C
Index of Refraction: 1.549
Molar Refractivity: 121.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.28
ACD/LogD (pH 5.5): 6.52
ACD/BCF (pH 5.5): 53258.09
ACD/KOC (pH 5.5): 84087.00
ACD/LogD (pH 7.4): 6.52
ACD/BCF (pH 7.4): 53258.09
ACD/KOC (pH 7.4): 84087.00
Polar Surface Area: 40 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 42.7±5.0 dyne/cm
Molar Volume: 381.1±5.0 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) =  7.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-011  (Modified Grain method)
    Subcooled liquid VP: 6.92E-010 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):  0.001067
       log Kow used: 7.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17996 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.287E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.56  (KowWin est)
  Log Kaw used:  -3.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1637
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8374  (months      )
   Biowin4 (Primary Survey Model) :   2.9388  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1841
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3489
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.23E-008 Pa (6.92E-010 mm Hg)
  Log Koa (Koawin est  ): 11.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.5 
       Octanol/air (Koa) model:  0.0422 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.771 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 297.9483 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.847 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   222.446243 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.419 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.116E+004
      Log Koc:  4.787 

 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 = 4.046 (BCF = 1.113e+004)
       log Kow used: 7.56 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      228.7  hours   (9.53 days)
    Half-Life from Model Lake :       2663  hours   (111 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.00111         0.108        1000       
   Water     1.44            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.6            1.3e+004     0          
     Persistence Time: 4.64e+003 hr




                    

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