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Search term: RRQFJMCAGDOEPI (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 5-Dimethylamino-thiophene-2-carbaldehyde | C7H9NOS

5-Dimethylamino-thiophene-2-carbaldehyde

  • Molecular FormulaC7H9NOS
  • Average mass155.217 Da
  • Monoisotopic mass155.040482 Da
  • ChemSpider ID2409887

More details:

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

24372-46-1 [RN]
2-Thiophenecarboxaldehyde, 5-(dimethylamino)- [ACD/Index Name]
5-(Dimethylamino)-2-thiophencarbaldehyd [German] [ACD/IUPAC Name]
5-(Dimethylamino)-2-thiophenecarbaldehyde [ACD/IUPAC Name]
5-(Diméthylamino)-2-thiophènecarbaldéhyde [French] [ACD/IUPAC Name]
5-(dimethylamino)thiophene-2-carbaldehyde
5-Dimethylamino-thiophene-2-carbaldehyde
[24372-46-1] [RN]
2-Thiophenecarboxaldehyde,5-(dimethylamino)-
5-(dimethylamino)-2-Thiophenecarboxaldehyde
More...

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

MFCD00708772 [DBID]
BAS 08980344 [DBID]
ZINC00814467 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 280.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.9±3.0 kJ/mol
    Flash Point: 123.3±23.2 °C
    Index of Refraction: 1.629
    Molar Refractivity: 45.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.60
    ACD/LogD (pH 5.5): 1.47
    ACD/BCF (pH 5.5): 7.67
    ACD/KOC (pH 5.5): 149.58
    ACD/LogD (pH 7.4): 1.47
    ACD/BCF (pH 7.4): 7.67
    ACD/KOC (pH 7.4): 149.59
    Polar Surface Area: 49 Å2
    Polarizability: 18.1±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 128.6±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0175  (Modified Grain method)
    Subcooled liquid VP: 0.03 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):  2502
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50212 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.429E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -5.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7530
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6237  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5324  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5942
   Biowin6 (MITI Non-Linear Model):   0.5567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4662
 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):  4 Pa (0.03 mm Hg)
  Log Koa (Koawin est  ): 7.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E-007 
       Octanol/air (Koa) model:  2.65E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.71E-005 
       Mackay model           :  6E-005 
       Octanol/air (Koa) model:  0.000212 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.4076 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.35E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.615 (BCF = 4.122)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6290  hours   (262.1 days)
    Half-Life from Model Lake : 6.872E+004  hours   (2863 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0767          1.17         1000       
   Water     36.7            900          1000       
   Soil      63.1            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 738 hr

    Click to predict properties on the Chemicalize site


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