ChemSpider 2D Image | 2-Amino-5-ethyl-3-thiophenecarbonitrile | C7H8N2S

2-Amino-5-ethyl-3-thiophenecarbonitrile

  • Molecular FormulaC7H8N2S
  • Average mass152.217 Da
  • Monoisotopic mass152.040817 Da
  • ChemSpider ID12951401

More details:

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

2-Amino-5-ethyl-3-thiophencarbonitril [German] [ACD/IUPAC Name]
2-Amino-5-ethyl-3-thiophenecarbonitrile [ACD/IUPAC Name]
2-Amino-5-éthyl-3-thiophènecarbonitrile [French] [ACD/IUPAC Name]
3-Thiophenecarbonitrile, 2-amino-5-ethyl- [ACD/Index Name]
[(2S)-Oxan-2-yl]methanol
2-amino-5-ethyl thiophene-3-carbonitrile
2-amino-5-ethylthiophene-3-carbonitrile
635302-32-8 [RN]
MFCD06803441 [MDL number]

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

CCRIS 4693 [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: 299.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 134.9±27.3 °C
Index of Refraction: 1.587
Molar Refractivity: 42.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.45
ACD/KOC (pH 5.5): 235.40
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.45
ACD/KOC (pH 7.4): 235.40
Polar Surface Area: 78 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 126.0±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000482  (Modified Grain method)
    Subcooled liquid VP: 0.00202 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):  741.3
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1962.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.302E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -6.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8030
   Biowin2 (Non-Linear Model)     :   0.9847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5706  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3860  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1262
   Biowin6 (MITI Non-Linear Model):   0.0549
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2615
 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):  0.269 Pa (0.00202 mm Hg)
  Log Koa (Koawin est  ): 8.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-005 
       Octanol/air (Koa) model:  4.41E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000402 
       Mackay model           :  0.00089 
       Octanol/air (Koa) model:  0.00351 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1798 E-12 cm3/molecule-sec
      Half-Life =     1.731 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.770 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000646 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.01
      Log Koc:  1.663 

 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 = 0.865 (BCF = 7.322)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.948E+004  hours   (2062 days)
    Half-Life from Model Lake : 5.399E+005  hours   (2.249E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.128           41.5         1000       
   Water     23.1            900          1000       
   Soil      76.6            1.8e+003     1000       
   Sediment  0.0926          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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