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Search term: FAOMZVDZARKPFJ-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | Fertilysin | C12H20Cl4N2O2

Fertilysin

  • Molecular FormulaC12H20Cl4N2O2
  • Average mass366.111 Da
  • Monoisotopic mass364.027893 Da
  • ChemSpider ID14405

More details:

Featured data source
The Merck Index Online

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

1477-57-2 [RN]
2,2-dichloro-N-[8-(2,2-dichloroacetamido)octyl]acetamide
216-033-0 [EINECS]
Acetamide, N,N'-1,8-octanediylbis[2,2-dichloro- [ACD/Index Name]
Fertilysin
N,N'-(Octane-1,8-diyl)bis(2,2-dichloroacetamide)
N,N'-1,8-Octandiylbis(2,2-dichloracetamid) [German] [ACD/IUPAC Name]
N,N'-1,8-Octanediylbis(2,2-dichloroacetamide) [ACD/IUPAC Name]
N,N'-1,8-Octanediylbis(2,2-dichloroacétamide) [French] [ACD/IUPAC Name]
N,N'-1,8-Octanediylbis[2,2-dichloroacetamide]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3F56RA64JN [DBID]
Win 18446 [DBID]
AI3-26433 [DBID]
BRN 2136774 [DBID]
CCRIS 4693 [DBID]
NCIOpen2_007966 [DBID]
NSC 59354 [DBID]
NSC59354 [DBID]
UNII:3F56RA64JN [DBID]
UNII-3F56RA64JN [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A carboxamide that is 1,8-diaminooctane in which a hydrogen attached to each of the amino groups has been replaced by a dichloroacetyl group. Inhibitor of aldehyde dehydrogenase 1a2 (ALDH1a2). Inhibit s the biosynthesis of retinoic acid from retinol in neonatal and adult murine testis. It down-regulates sex related genes in zebrafish. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90441, CHEBI:90441

    • Bio Activity:

      Aldehyde Dehydrogenase Tocris Bioscience 4736
      ALDH1a2 inhibitor Tocris Bioscience 4736
      Dehydrogenases Tocris Bioscience 4736
      Enzymes Tocris Bioscience 4736
      Inhibitor of aldehyde dehydrogenase 1a2 (ALDH1a2) (IC50 = 0.3 ?M). Inhibits the biosynthesis of retinoic acid from retinol in neonatal and adult murine testis. Tocris Bioscience 4736
      Inhibitor of aldehyde dehydrogenase 1a2 (ALDH1a2) (IC50 = 0.3 muM). Inhibits the biosynthesis of retinoic acid from retinol in neonatal and adult murine testis. Tocris Bioscience 4736
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 530.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 274.5±30.1 °C
Index of Refraction: 1.503
Molar Refractivity: 84.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.18
ACD/KOC (pH 5.5): 557.43
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.18
ACD/KOC (pH 7.4): 557.43
Polar Surface Area: 58 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 284.8±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-011  (Modified Grain method)
    Subcooled liquid VP: 9.02E-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):  6.75
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1250.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.096E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -10.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5480
   Biowin2 (Non-Linear Model)     :   0.0145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5890  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3279  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1745
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4821
 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):  1.2E-006 Pa (9.02E-009 mm Hg)
  Log Koa (Koawin est  ): 13.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49 
       Octanol/air (Koa) model:  9.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.3188 E-12 cm3/molecule-sec
      Half-Life =     0.365 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.378 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5969
      Log Koc:  3.776 

 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 = 1.883 (BCF = 76.42)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.726E+008  hours   (3.219E+007 days)
    Half-Life from Model Lake : 8.428E+009  hours   (3.512E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       0.000388        8.76         1000       
   Water     5.23            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  0.375           3.89e+004    0          
     Persistence Time: 7.31e+003 hr

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