ChemSpider 2D Image | UNII:944O1KA97G | C25H38O2

UNII:944O1KA97G

  • Molecular FormulaC25H38O2
  • Average mass370.568 Da
  • Monoisotopic mass370.287170 Da
  • ChemSpider ID33359

More details:

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

6,6,9-Trimethyl-3-(3-methyl-2-octanyl)-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-ol [ACD/IUPAC Name]
6,6,9-Trimethyl-3-(3-methyl-2-octanyl)-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-ol [German] [ACD/IUPAC Name]
6,6,9-Triméthyl-3-(3-méthyl-2-octanyl)-7,8,9,10-tétrahydro-6H-benzo[c]chromén-1-ol [French] [ACD/IUPAC Name]
6,6,9-Trimethyl-3-(3-methyloctan-2-yl)-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-ol
6H-Dibenzo[b,d]pyran-1-ol, 3-(1,2-dimethylheptyl)-7,8,9,10-tetrahydro-6,6,9-trimethyl- [ACD/Index Name]
UNII:944O1KA97G
DMHP
3-(1,2-dimethylheptyl)-7,8,9,10-tetrahydro-6,6,9-trimethyl-6H-dibenzo(b,d)pyran-1-ol
3-(1,2-Dimethylheptyl)-7,8,9,10-tetrahydrocannabinol
32904-22-6 [RN]
More...

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

BRN 0313640 [DBID]
EA 1476 [DBID]
NSC 25516 [DBID]
NSC25516 [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: 481.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 196.6±23.0 °C
Index of Refraction: 1.542
Molar Refractivity: 113.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 10.21
ACD/LogD (pH 5.5): 9.07
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2057946.75
ACD/LogD (pH 7.4): 9.07
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2052950.13
Polar Surface Area: 29 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 40.4±5.0 dyne/cm
Molar Volume: 360.2±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) =  9.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-009  (Modified Grain method)
    Subcooled liquid VP: 1.34E-007 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):  0.0001247
       log Kow used: 9.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00076207 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.181E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.54  (KowWin est)
  Log Kaw used:  -4.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7980
   Biowin2 (Non-Linear Model)     :   0.8322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3899  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4770  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1645
   Biowin6 (MITI Non-Linear Model):   0.0413
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6893
 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):  1.79E-005 Pa (1.34E-007 mm Hg)
  Log Koa (Koawin est  ): 14.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.168 
       Octanol/air (Koa) model:  49.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.858 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 329.1160 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.399 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.689E+006
      Log Koc:  6.755 

 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 = 1.324 (BCF = 21.07)
       log Kow used: 9.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2679  hours   (111.6 days)
    Half-Life from Model Lake : 2.939E+004  hours   (1225 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0034          0.222        1000       
   Water     1.9             900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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