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Search term: 10335-69-0 (Found by approved synonym)
ChemSpider 2D Image | MMP-2 INHIBITOR I | C18H35NO2

MMP-2 INHIBITOR I

  • Molecular FormulaC18H35NO2
  • Average mass297.476 Da
  • Monoisotopic mass297.266785 Da
  • ChemSpider ID4941006

  • Double-bond stereo - Double-bond stereo

More details:

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

(9Z)-N-Hydroxy-9-octadecenamid [German] [ACD/IUPAC Name]
(9Z)-N-Hydroxy-9-octadecenamide [ACD/IUPAC Name]
(9Z)-N-Hydroxy-9-octadécénamide [French] [ACD/IUPAC Name]
(9Z)-N-Hydroxyoctadec-9-enamide
10335-69-0 [RN]
233-728-4 [EINECS]
9-Octadecenamide, N-hydroxy-, (9Z)- [ACD/Index Name]
MMP-2 INHIBITOR I
N-hydroxy-9Z-octadecenamide
(Z)-Octadec-9-enoic acid hydroxyamide
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.474
Molar Refractivity: 90.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 6.39
ACD/LogD (pH 5.5): 6.12
ACD/BCF (pH 5.5): 26480.08
ACD/KOC (pH 5.5): 50991.54
ACD/LogD (pH 7.4): 6.12
ACD/BCF (pH 7.4): 26266.12
ACD/KOC (pH 7.4): 50579.52
Polar Surface Area: 49 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 322.7±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) =  6.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-011  (Modified Grain method)
    Subcooled liquid VP: 2.47E-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):  0.04736
       log Kow used: 6.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24672 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.587E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.36  (KowWin est)
  Log Kaw used:  -7.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7144
   Biowin2 (Non-Linear Model)     :   0.6521
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8401  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5317
   Biowin6 (MITI Non-Linear Model):   0.5068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6556
 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):  3.29E-007 Pa (2.47E-009 mm Hg)
  Log Koa (Koawin est  ): 13.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11 
       Octanol/air (Koa) model:  7.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.5732 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  91.1732 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.536 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.408 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.964E+005
      Log Koc:  5.293 

 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 = 2.694 (BCF = 494.8)
       log Kow used: 6.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.518E+005  hours   (2.299E+004 days)
    Half-Life from Model Lake :  6.02E+006  hours   (2.508E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.21  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.43  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       0.051           1.25         1000       
   Water     5.57            360          1000       
   Soil      33.2            720          1000       
   Sediment  61.2            3.24e+003    0          
     Persistence Time: 1.1e+003 hr

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