ChemSpider 2D Image | 2-Amino-4,5-dimethyl-3-furonitrile | C7H8N2O

2-Amino-4,5-dimethyl-3-furonitrile

  • Molecular FormulaC7H8N2O
  • Average mass136.151 Da
  • Monoisotopic mass136.063660 Da
  • ChemSpider ID256066

More details:

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

2-AMINO-4,5-DIMETHYL-3-FURANCARBONITRILE
2-Amino-4,5-dimethyl-3-furonitril [German] [ACD/IUPAC Name]
2-Amino-4,5-dimethyl-3-furonitrile [ACD/IUPAC Name]
2-Amino-4,5-diméthyl-3-furonitrile [French] [ACD/IUPAC Name]
2-amino-4,5-dimethylfuran-3-carbonitrile
3-Furancarbonitrile, 2-amino-4,5-dimethyl- [ACD/Index Name]
3-Furonitrile, 2-amino-4,5-dimethyl-
5117-88-4 [RN]
Furane-3-carbonitrile, 2-amino-4,5-dimethyl-
[5117-88-4] [RN]
More...

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

MFCD00274264 [DBID]
451991_ALDRICH [DBID]
AIDS116927 [DBID]
AIDS-116927 [DBID]
NSC153310 [DBID]
NSC686264 [DBID]
ZINC02564793 [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: 287.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 127.8±27.3 °C
Index of Refraction: 1.535
Molar Refractivity: 36.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 3.82
ACD/KOC (pH 5.5): 90.85
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 3.82
ACD/KOC (pH 7.4): 90.85
Polar Surface Area: 63 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 49.8±5.0 dyne/cm
Molar Volume: 117.8±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00542  (Modified Grain method)
    Subcooled liquid VP: 0.0128 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):  1885
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7890.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.151E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -6.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8653
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5313  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3407  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3040
   Biowin6 (MITI Non-Linear Model):   0.1439
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1853
 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):  1.71 Pa (0.0128 mm Hg)
  Log Koa (Koawin est  ): 7.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-006 
       Octanol/air (Koa) model:  1.17E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.35E-005 
       Mackay model           :  0.000141 
       Octanol/air (Koa) model:  0.000935 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.19
      Log Koc:  1.604 

 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 = 0.561 (BCF = 3.639)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.05E+004  hours   (1271 days)
    Half-Life from Model Lake : 3.328E+005  hours   (1.387E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.0643          1.28         1000       
   Water     36.1            900          1000       
   Soil      63.8            1.8e+003     1000       
   Sediment  0.0995          8.1e+003     0          
     Persistence Time: 808 hr

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