ChemSpider 2D Image | NNW8UMP980 | C22H30O4

NNW8UMP980

  • Molecular FormulaC22H30O4
  • Average mass358.471 Da
  • Monoisotopic mass358.214417 Da
  • ChemSpider ID2341420

More details:






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

(+)-cannabichromenic acid
20408-52-0 [RN]
2H-1-Benzopyran-6-carboxylic acid, 5-hydroxy-2-methyl-2-(4-methyl-3-penten-1-yl)-7-pentyl- [ACD/Index Name]
5-Hydroxy-2-methyl-2-(4-methyl-3-penten-1-yl)-7-pentyl-2H-chromen-6-carbonsäure [German] [ACD/IUPAC Name]
5-Hydroxy-2-methyl-2-(4-methyl-3-penten-1-yl)-7-pentyl-2H-chromene-6-carboxylic acid [ACD/IUPAC Name]
Acide 5-hydroxy-2-méthyl-2-(4-méthyl-3-pentén-1-yl)-7-pentyl-2H-chromène-6-carboxylique [French] [ACD/IUPAC Name]
CANNABICHROMENIC ACID, (+)-
NNW8UMP980
UNII:NNW8UMP980
5-HYDROXY-2-METHYL-2-(4-METHYLPENT-3-EN-1-YL)-7-PENTYLCHROMENE-6-CARBOXYLIC ACID
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 480.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 159.5±22.2 °C
Index of Refraction: 1.546
Molar Refractivity: 104.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 9.29
ACD/LogD (pH 5.5): 5.28
ACD/BCF (pH 5.5): 1265.18
ACD/KOC (pH 5.5): 907.84
ACD/LogD (pH 7.4): 4.96
ACD/BCF (pH 7.4): 612.85
ACD/KOC (pH 7.4): 439.75
Polar Surface Area: 67 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 329.3±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) =  7.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.92E-011  (Modified Grain method)
    Subcooled liquid VP: 6.13E-009 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):  0.003343
       log Kow used: 7.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010407 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.764E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.96  (KowWin est)
  Log Kaw used:  -6.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9806
   Biowin2 (Non-Linear Model)     :   0.9852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5045  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5695
   Biowin6 (MITI Non-Linear Model):   0.2969
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0823
 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):  8.17E-007 Pa (6.13E-009 mm Hg)
  Log Koa (Koawin est  ): 14.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.67 
       Octanol/air (Koa) model:  94.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 355.1687 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.683 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    45.099998 E-17 cm3/molecule-sec
      Half-Life =     0.025 Days (at 7E11 mol/cm3)
      Half-Life =     36.591 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.67E+004
      Log Koc:  4.754 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.911E+005  hours   (7964 days)
    Half-Life from Model Lake : 2.085E+006  hours   (8.688E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00503         0.331        1000       
   Water     1.93            900          1000       
   Soil      28.3            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.1e+003 hr




                    

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