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ChemSpider 2D Image | N~2~-Butyl-2-methyl-1,2-propanediamine | C8H20N2

N2-Butyl-2-methyl-1,2-propanediamine

  • Molecular FormulaC8H20N2
  • Average mass144.258 Da
  • Monoisotopic mass144.162643 Da
  • ChemSpider ID2302860

More details:

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

1,2-Propanediamine, N2-butyl-2-methyl- [ACD/Index Name]
N2-Butyl-2-methyl-1,2-propandiamin [German] [ACD/IUPAC Name]
N2-Butyl-2-methyl-1,2-propanediamine [ACD/IUPAC Name]
N2-Butyl-2-méthyl-1,2-propanediamine [French] [ACD/IUPAC Name]
1,2-Propanediamine, N(sup 2)-butyl-2-methyl-
50540-24-4 [RN]
MFCD01698424
N'-Butyl-2-methyl-1,2-propanediamine

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

USAF CS-1745 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 198.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.5±3.0 kJ/mol
Flash Point: 82.6±22.0 °C
Index of Refraction: 1.446
Molar Refractivity: 46.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): -2.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 38 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 173.1±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.436  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.853e+004
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6136e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.37E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.054E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -6.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9110
   Biowin2 (Non-Linear Model)     :   0.9644
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0155  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8418  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6160
   Biowin6 (MITI Non-Linear Model):   0.4918
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4039
 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):  53.1 Pa (0.398 mm Hg)
  Log Koa (Koawin est  ): 7.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65E-008 
       Octanol/air (Koa) model:  9.93E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.04E-006 
       Mackay model           :  4.52E-006 
       Octanol/air (Koa) model:  0.000794 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.4318 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.184 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.28E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  510.7
      Log Koc:  2.708 

 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 = 0.218 (BCF = 1.651)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  9.37E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.505E+004  hours   (3127 days)
    Half-Life from Model Lake : 8.188E+005  hours   (3.412E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.122           2.37         1000       
   Water     36.4            360          1000       
   Soil      63.4            720          1000       
   Sediment  0.0763          3.24e+003    0          
     Persistence Time: 489 hr

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